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Intermolecular C (intermolecular + c)

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Selected Abstracts

Synthesis, spectroscopic studies and ab-initio structure determination from X-ray powder diffraction of bis-(N-3-acetophenylsalicylaldiminato)copper(II)

CRYSTAL RESEARCH AND TECHNOLOGY, Issue 8 2005
S. Banerjee
Abstract The synthesis, spectroscopic studies and crystal structure determination from X-ray powder diffraction have been carried out for bis-(N-3-acetophenylsalicylaldiminato)copper(II). The structure is triclinic, space group P1 with unit cell dimensions a = 11.817(1) Å, b = 12.087(1) Å, c = 9.210(1) Å, , = 102.62(1)°, , = 111.16(1)°, , = 86.15(1)°, V = 1197.0(2)Å3, Z = 2. The structure has been solved by Monte Carlo simulated annealing approach and refined by GSAS package. The final Rp value was 8.68%. The coordination geometry around the copper atom in the complex is intermediate between square-planar and tetrahedral with two salicylaldimine ligands in trans arrangement. Intermolecular C,H,O hydrogen bonds between molecules related by translation generate infinite chains along [010] direction. The molecular chains are linked via additional C,H,O hydrogen bonds to form a three-dimensional supramolecular network. (© 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

Intermolecular C,H..., interactions in 1,5-diphenyl-3-(2-pyridyl)-2-pyrazoline

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2010
Miquel Barceló-Oliver
The title compound, C20H17N3, is a derivative of 1,3,5-triaryl-2-pyrazoline and can act as an N,N,-bidentate ligand. This molecule features strong fluorescence that can be explained by an extended pyridyl,C=N,N,phenyl system. The three-dimensional structure is formed by means of an extended network of weak C,H..., hydrogen bonds supported by ,,, interactions. [source]

2-[(E)-(4-Chloro­phenyl)­methyl­ene­amino]- N -(X -methyl­phenyl)-4,5,6,7-tetra­hydro-1-benzo­thio­phene-3-carbox­amide, where X = 2 and 3

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 11 2004

The title compounds, both C23H21ClN2OS, are isomeric, with (I) and (II) being the N -3-methyl­phenyl and N -2-methyl­phenyl derivatives, respectively. The dihedral angle between the 4-chloro­phenyl group and the thio­phene ring in (II) [38.1,(1)°] is larger than that in (I) [7.1,(1)°], indicating steric repulsion between the chloro­phenyl and o -toluidine groups in (II). In both compounds, an intramolecular N,H,N hydrogen bond forms a pseudo-six-membered ring, thus locking the molecular conformation. In the crystal structures, mol­ecules are connected via N,H,O hydrogen bonds, forming chains along the b axis in (I) and along the c axis in (II). Intermolecular C,H,O/S and ,,, interactions are also observed in (II), but not in (I). [source]

1-Phenyl-5-(piperidino­methyl)-1H -tetrazole

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 4 2004
Alexander S. Lyakhov
In the mol­ecule of the title 1,5-disubstituted tetrazole, C13H17N5, the tetrazole and benzene rings are not coplanar, having a dihedral angle of 42.96,(5)° between them. The piperidine fragment adopts a chair conformation, and there is a non-classical intramolecular contact between the benzene H atom and the piperidine N atom. Intermolecular C,H,, interactions involving the piperidine C,H groups and the benzene rings are responsible for the formation of two-dimensional networks, extending parallel to the ab plane. These networks are linked together into a three-dimensional polymeric structure via,,, stacking interactions between the tetrazole rings of two adjacent mol­ecules. [source]

catena -Poly­[[bis­[,-1,2-bis(1-methyl­tetrazol-5-yl)­ethane-,2N4:N4,]bis[chloro­copper(II)]]-di-,-chloro]

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2003
Dmitry O. Ivashkevich
In the title compound, [Cu2Cl4(C6H10N8)2]n, the ligand has C2 symmetry, and the Cu and Cl atoms lie on a mirror plane. The coordination polyhedron of the Cu atom is a distorted square pyramid, with the basal positions occupied by two N atoms from two different ligands [Cu,N,=,2.0407,(18),Å] and by the two Cl atoms [Cu,Cl,=,2.2705,(8) and 2.2499,(9),Å], and the apical position occupied by a Cl atom [Cu,Cl,=,2.8154,(9),Å] that belongs to the basal plane of a neighbouring Cu atom. The [CuCl2(C6H10N8)]2 units form infinite chains extending along the a axis via the Cl atoms. Intermolecular C,H,Cl contacts [C,Cl,=,3.484,(2),Å] are also present in the chains. The chains are linked together by intermolecular C,H,N interactions [C,N,=,3.314,(3),Å]. [source]

Bis(4-propargyl­oxy-3-quinolyl­thio)­methane

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 10 2000
Stanis, aw Boryczka
The molecular structure of the title compound, C25H18N2O2S2, in the crystal is characterized by almost parallel quinoline and propargyl groups that point in opposite directions out of the quinoline planes. Intermolecular C[triple-bond]C,H,N hydrogen bonding is observed, but the hydrogen-bond geometry is poor. [source]

ChemInform Abstract: An Efficient Intermolecular C(Aryl),S Bond-Forming Reaction Catalyzed by BINAM,Copper(II) Complex.

CHEMINFORM, Issue 29 2009
D. J. C. Prasad
Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source]

ChemInform Abstract: Auto-Tandem Catalysis: Synthesis of Substituted 11H-Indolo[3,2-c]quinolines via Palladium-Catalyzed Intermolecular C,N and Intramolecular C,C Bond Formation.

CHEMINFORM, Issue 27 2008
Caroline Meyers
Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source]

ChemInform Abstract: Palladium-Catalyzed Domino Intramolecular N-Arylation/Intermolecular C,C Bond Formation for the Synthesis of Functionalized Benzodiazepinediones.

CHEMINFORM, Issue 31 2008
Angela Salcedo
Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source]

Towards Understanding of the Selective Precipitation of Alkali Metal Cations in Presence of Dipicrylamine Anion

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 11 2005
Suresh Eringathodi
Abstract Dipicrylamine anion (DPA,) precipitates out [K(DPA)] with high selectivity from salt bitterns containing Na+, K+, and Mg2+, whereas the same ligand shows poor selectivity towards K+ , and much higher selectivity towards Cs+ , in studies conducted with a mixture of K+, Rb+, and Cs+. Their single-crystal structures reveal that the K+ and Rb+ salts have similar layered structures, with 8 oxygen atoms from seven DPA, anions encapsulating the metal cation, whereas the Cs+ salt possesses a channel-like structure with the metal ion encapsulated by ten oxygen atoms from six DPA,. The conformation of DPA, in the [Cs(DPA)] single crystal matches closely that of DPA in crystalline state. M···O and intermolecular C,H···O interactions together stabilize the structures. The 133Cs NMR spectrum of the poorly soluble [Cs(DPA)] shows an upfield shift of the peak with respect to CsCl as a result of the interaction with the oxygen atoms of DPA,, whereas 23Na NMR spectrum of the highly soluble [Na(DPA)] shows no such upfield shift compared to NaCl. Powder XRD patterns of bulk [M(DPA)] (M = K+, Rb+, and Cs+) precipitates show that these are similar to the patterns obtained by simulation of the single-crystal X-ray data. The selectivity of precipitation correlates qualitatively with the size and hydration enthalpies of the ions. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005) [source]

Crystal structure and polarized vibrational spectra of 2-bromo-4-nitropyridine N -oxide single crystal

JOURNAL OF RAMAN SPECTROSCOPY, Issue 4 2002
J. Hanuza
2-Bromo-4-nitropyridine N -oxide is orthorhombic, space group Pbca, with eight molecules per unit cell of dimensions a = 5.979(1), b = 9.899(1), c = 23.249(5) Å. The Br ion is nearly coplanar with the pyridine ring, while the two oxygen atoms of the nitro group are displaced above and below the ring by (,0.214 Å) and (+0.053 Å). The hydrogen bond of the type C,H···O links the molecules into pairs around centers of symmetry. These dimers, arranged into layers related by glide planes, are held together solely by contacts of the van der Waals type. The polarized Fourier transform IR and Raman spectra, measured in the regions 30,3500 and 80,3500 cm,1, respectively, are correlated with x-ray structural data. Comparison of the spectrum of the dissolved sample with the spectra obtained from the polycrystalline sample and single crystals shows the attractive character of the intermolecular C,H···O contacts for these molecules. The temperature-dependent IR spectra suggest the presence of orientational disorder at higher temperatures. Copyright © 2002 John Wiley & Sons, Ltd. [source]

Structure of lithium benzilate hemihydrate solved by simulated annealing and difference Fourier synthesis from powder data

ACTA CRYSTALLOGRAPHICA SECTION B, Issue 3 2003
Asiloé J. Mora
The crystal structure of lithium benzilate hemihydrate (C14H11OLi+·0.5H2O) was solved from synchrotron powder diffraction data. This compound crystallizes in the monoclinic space group P21/a. The structure was solved via the direct space search for two benzilate fragments using the simulated-annealing program DASH, localization of the lithium ions and water molecule from a difference Fourier map, and a restrained Rietveld refinement (Rwp = 0.0687). The structure is a coordination polymer of [Li2(C14H11O3)2·H2O]2 tetramers building helical fourfold one-dimensional channels parallel to [010]. Inside the channels the tetrahedral coordination spheres of the lithium ions contain hydroxyl and carbonyl groups, and water molecules. The water molecule functions as the cohesive entity forming extended hydrogen-bonded chains running along [010], and bifurcated donor hydrogen bonds with the two nearest carboxylates. At the outer edge of the channels, weaker intermolecular C,H,Ph hydrogen bonds along [100] and [001] contribute to the supramolecular aggregation of the structure. [source]

1,3,4-Triphenyl-7-trifluoromethyl-1H -pyrazolo[3,4- b]quinoline at 293 and 100,K

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 9 2010
Szlachcic
In the structure of the title compound, C29H18F3N3, belonging to the space group P65 (or P61), three symmetry-independent molecules are arranged in two chains, with two molecules alternating along the 32 axes, whereas the remaining molecule forms a chain along [0001] due to the 65 screw axis. The conformation of each of the molecules is stabilized by an intramolecular C,H...N hydrogen bond, with C...N distances in the range 2.964,(6),3.069,(5),Å at room temperature (293,K) and 2.943,(4),3.084,(4),Å at low temperature (100,K). One molecule has its ,CF3 group ordered even at 293,K, which can be explained only by considering its involvement in two weak intermolecular C,H...F interactions, with C...F distances in the range 3.084,(6),3.302,(5),Å at 293,K and 3.070,(3),3.196,(3),Å at 100,K, and also a C,F...N interaction, with a C...N distance of 3.823,(5),Å at 293,K and 3.722,(4),Å at 100,K. The trifluoromethyl groups in the two remaining molecules are disordered at 293,K, whereas at 100,K the continuous (dynamic) positional disorder of one of the ,CF3 groups (of the molecule forming the chain along [0001]) is totally eliminated while the ,CF3 group disorder remains for the third molecule. [source]

3-Nitrophenol,4,4,-bipyridyl N,N,-dioxide (2/1): a DFT study and CSD analysis of DPNO molecular complexes

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2010
Rodolfo Moreno-Fuquen
The title 2:1 complex of 3-nitrophenol (MNP) and 4,4,-bipyridyl N,N,-dioxide (DPNO), 2C6H5NO3·C10H8N2O2 or 2MNP·DPNO, crystallizes as a centrosymmetric three-component adduct with a dihedral angle of 59.40,(8)° between the planes of the benzene rings of MNP and DPNO (the DPNO moiety lies across a crystallographic inversion centre located at the mid-point of the C,C bond linking its aromatic rings). The complex owes its formation to O,H...O hydrogen bonds [O...O = 2.605,(3),Å]. Molecules are linked by intermolecular C,H...O and C,H...N interactions forming R21(6) and R22(10) rings, and R66(34) and R44(26) macro-rings, all of which are aligned along the [01] direction, and R22(10) and R21(7) rings aligned along the [010] direction. The combination of chains of rings along the [01] and [010] directions generates the three-dimensional structure. A total of 27 systems containing the DNPO molecule and forming molecular complexes of an organic nature were analysed and compared with the structural characteristics of the dioxide reported here. The N,O distance [1.325,(2),Å] depends not only on the interactions involving the O atom at the N,O group, but also on the structural ordering and additional three-dimensional interactions in the crystal structure. A density functional theory (DFT) optimized structure at the B3LYP/6-311G(d,p) level is compared with the molecular structure in the solid state. [source]

4,4,-Bis(2,2,2-trifluoroethoxymethyl)-2,2,-bipyridine

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2010
Norman Lu
As part of a homologous series of novel polyfluorinated bipyridyl (bpy) ligands, the title compound, C16H14F6N2O2, contains the smallest fluorinated group, viz. CF3. The molecule resides on a crystallographic inversion centre at the mid-point of the pyridine Cipso,Cipso bond. Therefore, the bpy skeleton lies in an anti conformation to avoid repulsion between the two pyridyl N atoms. Weak intramolecular C,H...N and C,H...O interactions are observed, similar to those in related polyfluorinated bpy,metal complexes. A ,,, interaction is observed between the bpy rings of adjacent molecules and this is probably a primary driving force in crystallization. Weak intermolecular C,H...N hydrogen bonding is present between one of the CF3CH2, methylene H atoms and a pyridyl N atom related by translation along the [010] direction, in addition to weak benzyl-type C,H...F interactions to atoms of the terminal CF3 group. It is of note that the O,CH2CF3 bond is almost perpendicular to the bpy plane. [source]

Di-,-acesulfamato-,3N,O:O;,3O:N,O -bis[(acesulfamato-,2N,O)bis(3-methylpyridine)cadmium(II)]

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 12 2009
Zarife Sibel
In the structure of the title compound, [Cd2(C4H4NO4S)2(C6H7N)2], the dinuclear CdII complex is located on a twofold axis with two Cd2+ ions bridged by two oxide O atoms. Each Cd2+ ion is additionally coordinated in an equatorial plane by two N and three O atoms of the acesulfamate ligands and axially by two N atoms of the 3-methylpyridine ligands, resulting in a distorted pentagonal bipyramidal coordination. We present here an example of a supramolecular assembly based on hydrogen bonds in a mixed-ligand metal complex; intermolecular C,H...O hydrogen bonds give rise to R44(40) rings, which lead to one-dimensional chains. [source]

Insight into the structures of [M(C5H4I)(CO)3] and [M2(C12H8)(CO)6] (M = Mn and Re) containing strong I...O and ,(CO),,(CO) interactions

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 11 2009
Alexander S. Romanov
The compounds tricarbonyl(,5 -1-iodocyclopentadienyl)manganese(I), [Mn(C5H4I)(CO)3], (I), and tricarbonyl(,5 -1-iodocyclopentadienyl)rhenium(I), [Re(C5H4I)(CO)3], (III), are isostructural and isomorphous. The compounds [,-1,2(,5)-acetylenedicyclopentadienyl]bis[tricarbonylmanganese(I)] or bis(cymantrenyl)acetylene, [Mn2(C12H8)(CO)6], (II), and [,-1,2(,5)-acetylenedicyclopentadienyl]bis[tricarbonylrhenium(I)], [Re2(C12H8)(CO)6], (IV), are isostructural and isomorphous, and their molecules display inversion symmetry about the mid-point of the ligand C[triple-bond]C bond, with the (CO)3M(C5H4) (M = Mn and Re) moieties adopting a transoid conformation. The molecules in all four compounds form zigzag chains due to the formation of strong attractive I...O [in (I) and (III)] or ,(CO),,(CO) [in (I) and (IV)] interactions along the crystallographic b axis. The zigzag chains are bound to each other by weak intermolecular C,H...O hydrogen bonds for (I) and (III), while for (II) and (IV) the chains are bound to each other by a combination of weak C,H...O hydrogen bonds and ,(Csp2),,(Csp2) stacking interactions between pairs of molecules. The ,(CO),,(CO) contacts in (II) and (IV) between carbonyl groups of neighboring molecules, forming pairwise interactions in a sheared antiparallel dimer motif, are encountered in only 35% of all carbonyl interactions for transition metal,carbonyl compounds. [source]

catena -Poly[[bis(acetylacetonato-,2O,O,)cobalt(II)]-,-1,3-di-4-pyridylpropane-,2N:N,]: a one-dimensional coordination polymer capable of forming clathrates with prochiral aldehydes

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2009
Anders Lennartson
The title compound, [Co(C5H7O2)2(C13H14N2)]n, forms a coordination polymer in which the CoII centre is located on an inversion centre and the 1,3-di-4-pyridylpropane ligand is located on a twofold axis. The polymeric chains are parallel and are held together by weak intermolecular C,H...O interactions. The complex is intended as a possible host for prochiral aldehydes and ketones, and one clathrate was isolated with p -tolylaldehyde. [source]

Weak intermolecular interactions in isomorphous 5-(2-chloroethoxy)-2,3-dihydro-1,4-benzodioxine and 5-(2-bromoethoxy)-2,3-dihydro-1,4-benzodioxine: bonding or nonbonding interactions

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2009
Rafal Kruszynski
The title compounds, C10H11ClO3, (I), and C10H11BrO3, (II), are isomorphous and effectively isostructural; all of the interatomic distances and angles are normal. The structures exhibit long intermolecular C,H...O and C,H..., contacts with attractive energies ranging from 1.17 to 2.30,kJ,mol,1. Weak C,H...O hydrogen bonds form C(3) and C(4) motifs, combining to form a two-dimensional R34(12) net. No face-to-face stacking interactions are observed. [source]

Di-,-chlorido-bis[chlorido(4,- p -tolyl-2,2,:6,,2,,-terpyridine-,3N,N,,N,,)nickel(II)]: a supramolecular system constructed by C,H...Cl interactions

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 7 2009
Ying-Lin Chen
The title complex, [Ni2Cl4(C22H17N3)2], was synthesized solvothermally. The molecule is a centrosymmetric dimer with the unique NiII centre in a distorted octahedral N3Cl3 coordination environment. The chloride bridges are highly asymmetric. In the 4,- p -tolyl-2,2,:6,,2,,-terpyridine ligand, the p -tolyl group is perfectly coplanar with the attached pyridine ring, and this differs from the situation found in previously reported compounds; however, there are no ,,, interactions between the ligands. The terminal Cl atom forms four intermolecular C,H...Cl hydrogen bonds with one methyl and three methine groups. The methyl group also forms intermolecular C,H..., interactions with a pyridine ring. These nonclassical hydrogen bonds extend the molecule into a three-dimensional network. [source]

4-Benzoyl-3,4-dihydro-2H -1,4-benzoxazine-2-carbonitrile: refinement using a multipolar atom model

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 7 2009
Krzysztof Ejsmont
The structural model for the title compound, C16H12N2O2, was refined using a multipolar atom model transferred from an experimental electron-density database. The refinement showed some improvements of crystallographic statistical indices when compared with a conventional spherical neutral-atom refinement. The title compound adopts a half-chair conformation. The amide N atom lies almost in the plane defined by the three neighbouring C atoms. In the crystal structure, molecules are linked by weak intermolecular C,H...O and C,H..., hydrogen bonds. [source]

A structural systematic study of four isomers of difluoro- N -(3-pyridyl)benzamide

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 7 2009
Joyce McMahon
The four isomers 2,4-, (I), 2,5-, (II), 3,4-, (III), and 3,5-difluoro- N -(3-pyridyl)benzamide, (IV), all with formula C12H8F2N2O, display molecular similarity, with interplanar angles between the C6/C5N rings ranging from 2.94,(11)° in (IV) to 4.48,(18)° in (I), although the amide group is twisted from either plane by 18.0,(2),27.3,(3)°. Compounds (I) and (II) are isostructural but are not isomorphous. Intermolecular N,H...O=C interactions form one-dimensional C(4) chains along [010]. The only other significant interaction is C,H...F. The pyridyl (py) N atom does not participate in hydrogen bonding; the closest H...Npy contact is 2.71,Å in (I) and 2.69,Å in (II). Packing of pairs of one-dimensional chains in a herring-bone fashion occurs via,-stacking interactions. Compounds (III) and (IV) are essentially isomorphous (their a and b unit-cell lengths differ by 9%, due mainly to 3,4-F2 and 3,5-F2 substitution patterns in the arene ring) and are quasi-isostructural. In (III), benzene rotational disorder is present, with the meta F atom occupying both 3- and 5-F positions with site occupancies of 0.809,(4) and 0.191,(4), respectively. The N,H...Npy intermolecular interactions dominate as C(5) chains in tandem with C,H...Npy interactions. C,H...O=C interactions form R22(8) rings about inversion centres, and there are ,,, stacks about inversion centres, all combining to form a three-dimensional network. By contrast, (IV) has no strong hydrogen bonds; the N,H...Npy interaction is 0.3,Å longer than in (III). The carbonyl O atom participates only in weak interactions and is surrounded in a square-pyramidal contact geometry with two intramolecular and three intermolecular C,H...O=C interactions. Compounds (III) and (IV) are interesting examples of two isomers with similar unit-cell parameters and gross packing but which display quite different intermolecular interactions at the primary level due to subtle packing differences at the atom/group/ring level arising from differences in the peripheral ring-substitution patterns. [source]

Bis[4-(trimethylammonio)phenyl] disulfide diiodide acetone solvate

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 5 2009
Zheng Zhang
The title compound, C18H26N2S22+·2I,·2C3H6O, is an intermediate in the design of the zwitterionic thiolate 4-(trimethylammonio)benzenethiolate (Tab), in which a pair of aryl-substituted S atoms are linked by a covalent bond. The central S,S bond length is 2.020,(3),Å and the Car,S,S,Car torsion angle is ,84.1,(2)°. The crystal structure is stabilized by nonclassical hydrogen bonds which occur as intramolecular C,H...I interactions and intermolecular C,H...S and C,H...O contacts. In the crystal structure, both the dication and the two symmetrically independent iodide counter-anions are located on twofold crystallographic axes, whereas the acetone solvent molecule occupies a general position. [source]

Inter-ring and endo anomeric effects, and hydrogen-bonded supramolecular motifs in two 2,4,6,8-tetraazabicyclo[3.3.0]octane derivatives

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 4 2009
Zhenfeng Zhang
In 2,4,6,8-tetrakis(4-chlorophenyl)-2,4,6,8-tetraazabicyclo[3.3.0]octane, C28H22Cl4N4, the imidazolidine rings adopt envelope conformations, which are favoured by two equal endo anomeric effects. The molecule lies on a crystallographic twofold axis and molecules are linked into a three-dimensional framework via two C,H...Cl hydrogen bonds. In 2,4,6,8-tetrakis(4-methoxyphenyl)-2,4,6,8-tetraazabicyclo[3.3.0]octane, C32H34N4O4, one of the methyl groups is disordered over two sets of sites and the same methyl group participates in an intermolecular C,H...O hydrogen bond, which in turn causes a considerable deviation from the preferred conformation. There are two unequal inter-ring anomeric effects in the N,C,N groups. Molecules are linked into corrugated sheets by one C,H..., hydrogen bond and two independent C,H...O hydrogen bonds involving methoxy groups. [source]

Self-inclusion structure of 5,11,17,23-tetrakis(azidomethyl)-25,26,27,28-tetrahydroxycalix[4]arene, and 5,11,17,23-tetra- tert -butyl-25,27-bis(chloroacetoxy)-26,28-bis(2-pyridylmethoxy)calix[4]arene

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 4 2009
Mei Zhao
In the structures of the two title calix[4]arene derivatives, C32H28N12O4, (I), and C60H68Cl2N2O6, (II), compound (I) adopts an open-cone conformation in which there are four intramolecular O,H...O hydrogen bonds, while compound (II) adopts a distorted chalice conformation where the two pendant pyridyl rings, one of which is disordered, are almost mutually perpendicular, with an interplanar angle of 79.2,(2) or 71.4,(2)°. The dihedral angles between the virtual plane defined by the four bridging methylene C atoms and the phenol rings are 120.27,(7), 124.03,(6), 120.14,(8) and 128.25,(7)° for (I), and 95.99,(8), 135.93,(7), 97.21,(8) and 126.10,(8)° for (II). In the supramolecular structure of (I), pairs of molecules associate by self-inclusion, where one azide group of the molecule is inserted into the cavity of the inversion-related molecule, and the association is stabilized by weak intermolecular C,H...N hydrogen bonds and ,(N3),,(aromatic) interactions. The molecular pairs are linked into a two-dimensional network by a combination of weak intermolecular C,H...N contacts. Each network is further connected to its neighbor to produce a three-dimensional framework via intersheet C,H...N hydrogen bonds. In the crystal packing of (II), the molecular components are linked into an infinite chain by intermolecular C,H...O hydrogen bonds. This study demonstrates the ability of calix[4]arene derivatives to form self-inclusion structures. [source]

trans -Chlorido(phenyl)bis(triphenylphosphine)nickel(II) and its 1:1 cocrystal with chloridobis(triphenylphosphine)nickel(I)

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 2 2009
Lidong Li
Two conformational polymorphs of trans -chlorido(phenyl)bis(triphenylphosphine)nickel(II), [Ni(C6H5)Cl(C18H15P)2], (1), viz. orange needle-shaped crystals (form I) and brown prism-shaped crystals (form II), were obtained under different crystallization conditions from a mixture of toluene and n -hexane, and characterized by single-crystal X-ray diffraction at low temperature. These two forms were compared with that published previously [Zeller, Herdtweck & Strassner (2003). Eur. J. Inorg. Chem. pp. 1802,1806], characterized at room temperature. Additionally, blue,green prisms of a 1:1 cocrystal of complex (1) with chloridobis(triphenylphosphine)nickel(I), (2), viz.trans -chlorido(phenyl)bis(triphenylphosphine)nickel(II),chloridobis(triphenylphosphine)nickel(I) (1/1), [Ni(C6H5)Cl(C18H15P)2]·[NiCl(C18H15P)2], (3), were obtained concomitantly with form I. In forms I and II, as well as in the cocrystal, the overall crystal packings are determined by an energetic interplay between intramolecular torsions and weak intermolecular C,H..., and C,H...Cl interactions. [source]

3,5-Bis{3-[4-(dimethylamino)phenyl]prop-2-enylidene}-1-methyl-4-piperidone and 3,5-bis[3-(4-methoxyphenyl)prop-2-enylidene]-1-methyl-4-piperidone: potential biophotonic materials

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 2 2008
Vladimir N. Nesterov
The structures of the title compounds, C28H33N3O, (I), and C26H27NO3, (II), together with their two-photon absorption properties and fluorescence activities are reported. Molecules of (II) reside on crystallographic mirror planes containing the piperidone C=O group and N -methyl H atoms. Because of the conjugation between the donor and acceptor parts, the central heterocycle in both (I) and (II) exhibits a flattened boat conformation, with deviations of the N atom and the opposite C atom from the planar fragment. The dihedral angles between the coplanar heterocyclic atoms and terminal C6 rings are less than 20° in both (I) and (II). In (I), the N -methyl group of the ring occupies an equatorial position, but in (II) it is positioned in an axial site. In the crystal structure of (I), weak intermolecular C,H...,(arene) and C,H...O steric contacts link the molecules along the a axis. In the crystal structure of (II), molecules form stacks along the b axis. [source]

Hydrogen-bonded networks in 1-(4-methoxyphenyl)-2,2-dimethylpropan-1-ol

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 12 2007
Marek Gli
The asymmetric unit of the title compound, C12H18O2, contains two independent molecules. They differ only slightly in conformation but form completely different intermolecular hydrogen-bonded arrays. One molecule exhibits disorder in the hydroxy group region, but this does not influence the formation of hydrogen bonds. The bulky tert -butyl group on one side of the carbinol C atom and the benzene ring on the other side promote the formation of discrete dimeric motifs via hydrogen-bridged hydroxy groups. Dimers are further joined by strong hydroxy,methoxy O,H...O bonds to form chains with dangling alcohol groups. Weaker intermolecular C,H...O interactions mediate the formation of a two-dimensional network. [source]

2,12-Dichloro-10,20-diphenyl-5,7,15,17-tetrahydro-6H,16H -dibenzo[d,l][1,9,2,6,10,14]dioxotetraazacyclohexadecine-6,16-dione dioxane solvate as a potential macrocyclic hexadentate ligand

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 7 2007
Victor N. Khrustalev
The macrocyclic title compound crystallizes as a dioxane solvate, C30H22Cl2N4O4·C4H8O2, with two independent formula units in the unit cell. The observed syn conformation is controlled by both intramolecular N,H...O hydrogen bonds and intermolecular C,H..., interactions. The relative macrocyclic inner bore is estimated to be 4.19,Å. In the crystal structure, molecules form dimers via intermolecular C,H..., interactions, and these dimers are, in turn, linked to form columns along the a axis by intermolecular C,H...O hydrogen bonds. Both X-ray diffraction analysis and density functional theory (DFT) calculations reveal that the macrocycle possesses very high flexibility. This property, as well as the presence of six donor atoms accessible for coordination, makes the title macrocycle a very promising ligand for complexation with the majority of transition metals. [source]

3-Methoxy-5-(4-methyl­phenyl­diazenyl)­salicyl­aldehyde and 3-methoxy-5-(2-methyl­phenyl­diazenyl)­salicyl­aldehyde

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2004
Cem Cüneyt Ersanl
The two title mol­ecules, both C15H14N2O3, are roughly planar and display a trans conformation with respect to the ,N=N, double bond, as found for other diazene derivatives. In both compounds, there are intramolecular O,H,O hydrogen bonds and the crystal packing is governed by weak intermolecular C,H,O hydrogen bonds and ,,, stacking. [source]