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Intermolecular O (intermolecular + o)
Selected AbstractsSyntheses and crystal structures of triorganotin (IV) derivatives with 2,2,-bipyridine-4,4,-dicarboxylic acidHETEROATOM CHEMISTRY, Issue 1 2009Ru-Fen Zhang Four organotin complexes with 2,2,-bipyridine-4,4,-dicarboxylic acid, H2dcbp: (Ph3n)2(dcbp) 1, [(PhCH2)3n]2(dcbp) , 2CH3OH 2, [(Me3Sn)2(dcbp)]n3, [(Bu3Sn)2(dcbp)]n4 have been synthesized. The complexes 1,4 were characterized by elemental, IR, 1H, 13C, 119n NMR, and X-ray crystallographic analyses. Crystal structures show that complex 1 is a monomer with one ligand coordinated to two triorganotin moieties, and a 1D infinite polymeric chain generates via intermolecular CH,,,N hydrogen bond; complex 2 is also a monomer and forms a 2D network by intermolecular O,H,,,O weak interaction; both of complexes 3 and 4 form 2D network structures where 2,2,-bipyridine-4,4,-dicarboxylate acts as a tetradentate ligand coordinated to trimethyltin and tri-n-butyltin ions, respectively. © 2009 Wiley Periodicals, Inc. Heteroatom Chem 20:19,28, 2009; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20506 [source] Crystal packing in vicinal diols CnHm(OH)2ACTA CRYSTALLOGRAPHICA SECTION B, Issue 6 2002Carolyn Pratt Brock The O,H,O bonds in vic -diols CnHm(OH)2 have been studied using data retrieved from the Cambridge Structural Database. About half of these diols form complete, or almost complete, sets of intermolecular O,H,O bonds (i.e. two satisfied donors per molecule). For this half of the structures the frequencies of high-symmetry space groups and of structures with Z,,>,1 (more than one molecule in the asymmetric unit) are substantially elevated. The most common motif among fully bonded structures is an dimer, which can be linked in a variety of ways to form one-, two- or even three-dimensional patterns. Most of the other half of the vic -diols form simple O,H,O chains in which each OH group participates in only one intermolecular hydrogen bond. The space-group frequencies for this second group of structures are unexceptional. The most important factor determining the extent of O,H,O bond formation is the degree of substitution of the vic -diol. The spatial segregation of OH groups that is necessary for the formation of O,H,O bonds is found to make the dense filling of space more difficult because the intermolecular spacings that are appropriate for the O,H,O bonds may be inappropriate for the rest of the molecule. [source] A monohydrate pseudopolymorph of 3,4-dihydroxybenzophenone and the role of water in the crystal assembly of benzophenonesACTA CRYSTALLOGRAPHICA SECTION C, Issue 9 2010I. M. R. Landre During a polymorphism screening of hydroxybenzophenone derivatives, a monohydrate pseudopolymorph of (3,4-dihydroxyphenyl)(phenyl)methanone, C13H10O3·H2O, (I), was obtained. Structural relationships and the role of water in crystal assembly were established on the basis of the known anhydrous form [Cox, Kechagias & Kelly (2008). Acta Cryst. B64, 206,216]. The crystal packing of (I) is stabilized by classical intermolecular O,H...O hydrogen bonds, generating a three-dimensional network. [source] An ice-like water hexamer with symmetry in the hydrogen-bonded structure of 2,3,5,6-tetrafluoro-1,4-bis(imidazol-1-ylmethyl)benzene dihydrateACTA CRYSTALLOGRAPHICA SECTION C, Issue 4 2010Huan Xu An ice-like hexameric water cluster, stabilized by the flexible bis-imidazolyl compound 2,3,5,6-tetrafluoro-1,4-bis(imidazol-1-ylmethyl)benzene (Fbix), is found in the trigonal R crystal structure of the title compound, C14H10F4N4·2H2O or Fbix·2H2O. The Fbix molecule lies about an inversion centre with one water molecule in the asymmetric unit in a general position. A cyclic chair-like hexameric water cluster with symmetry is generated with a hydrogen-bonded O...O distance within the hexamer of 2.786,(3),Ĺ. The Fbix molecule adopts a trans conformation, where the imidazole ring makes a dihedral angle of 70.24,(11)° with the central tetrafluorinated aromatic ring. Each water hexamer is connected by six Fbix molecules through intermolecular O,H...N hydrogen bonds [N...O = 2.868,(3),Ĺ] to yield a three-dimensional supramolecular network with primitive cubic (pcu) topology. Large voids in each single pcu network lead to fourfold interpenetrated aggregates of Fbix·2H2O. [source] Triaqua(,-7-iodo-8-oxidoquinoline-5-sulfonato-,2N,O8)dioxidouranium(VI) dihydrateACTA CRYSTALLOGRAPHICA SECTION C, Issue 2 2010Pandian Sasikumar In the title compound, [U(C9H4INO4S)O2(H2O)3]·2H2O, the asymmetric unit contains a UO22+ ion coordinated by the N and O atoms of a 7-iodo-8-oxidoquinoline-5-sulfonate dianion (ferron anion) and three coordinated water molecules, and two uncoordinated water molecules. The UO22+ ion exhibits a seven-coordinate pentagonal bipyramidal geometry. The usual sulfonate oxygen coordination is absent but the sulfonate O atoms, along with the coordinated and lattice water molecules, play a vital role in assembling the three-dimensional structure via an extensive network of intermolecular O,H...O hydrogen bonds and ,,, stacking interactions. [source] Modulating the preferred O,H...O hydrogen-bonding motif in a conformationally constrained environment through hydroxy-group derivatizationACTA CRYSTALLOGRAPHICA SECTION C, Issue 2 2010Goverdhan Mehta The crystal structures of three conformationally locked esters, namely the centrosymmetric tetrabenzoate of all-axial perhydronaphthalene-2,3,4a,6,7,8a-hexaol, viz.trans -4a,8a-dihydroxyperhydronaphthalene-2,3,6,7-tetrayl tetrabenzoate, C38H34O10, and the diacetate and dibenzoate of all-axial perhydronaphthalene-2,3,4a,8a-tetraol, viz. (2R*,3R*,4aS*,8aS*)-4a,8a-dihydroxyperhydronaphthalene-2,3-diyl diacetate, C14H22O6, and (2R*,3R*,4aS*,8aS*)-4a,8a-dihydroxyperhydronaphthalene-2,3-diyl dibenzoate, C24H26O6, have been analyzed in order to examine the preference of their supramolecular assemblies towards competing inter- and intramolecular O,H...O hydrogen bonds. It was anticipated that the supramolecular assembly of the esters under study would adopt two principal hydrogen-bonding modes, namely one that employs intermolecular O,H...O hydrogen bonds (mode 1) and another that sacrifices those for intramolecular O,H...O hydrogen bonds and settles for a crystal packing dictated by weak intermolecular interactions alone (mode 2). Thus, while the molecular assembly of the two crystalline diacyl derivatives conformed to a combination of hydrogen-bonding modes 1 and 2, the crystal packing in the tetrabenzoate preferred to follow mode 2 exclusively. [source] 4-Methoxy-1-naphthol: chains formed by O,H...O hydrogen bonds and ,,, stacking interactionsACTA CRYSTALLOGRAPHICA SECTION C, Issue 12 2009Bernard Marciniak The structure of 4-methoxy-1-naphthol, C11H10O2, (I), contains an intermolecular O,H...O hydrogen bond which links the molecules into a simple C(2) chain running parallel to the shortest crystallographic b axis. This chain is reinforced by intermolecular ,,, stacking interactions. Comparisons are drawn between the crystal structure of (I) and those of several of its simple analogues, including 1-naphthol and some monosubstituted derivatives, and that of its isomer 7-methoxy-2-naphthol. This comparison shows a close similarity in the packing of the molecules of its simple analogues that form ,-stacks along the shortest crystallographic axes. A substantial spatial overlap is observed between adjacent molecules in such stacks. In this group of monosubstituted naphthols, the overlap depends mainly on the position of the substituents carried by the naphthalene moiety, and the extent of the overlap depends on the substituent type. By contrast with (I), in the crystal structure of the isomeric 7-methoxy-2-naphthol there are no O,H...O hydrogen bonds or ,,, stacking interactions, and sheets are formed by O,H..., and C,H..., interactions. [source] 5-Amino-1-naphthol: two-dimensional sheets built up from R44(18) rings formed by O,H...N, N,H...O and ,,, interactionsACTA CRYSTALLOGRAPHICA SECTION C, Issue 11 2009Ewa Rozycka-Sokolowska The crystal structure of the title compound, C10H9NO, (I), contains intermolecular O,H...N and N,H...O hydrogen bonds which together form sheets parallel to the (001) plane containing rings with an unusual R44(18) motif. These rings are additionally stabilized by an intermolecular ,,, stacking interaction. The significance of this study lies in the comparison drawn between the molecular structure of (I) and those of related compounds (1,5-diaminonaphthalene, 8-amino-2-naphthol, 3-amino-2-naphthol and aniline), which shows a close similarity in the noncoplanar orientation of the amine group and the aromatic moiety. Comparison of the crystal structures of (I) and several of its simple analogues (1-naphthol, naphthalene-1,4-diol, naphthalene-1,5-diol and 4-chloro-1-naphthol) shows a close similarity in the packing of the molecules, which form ,-stacks along the shortest crystallographic axes with a substantial spatial overlap between adjacent molecules. [source] Crystal packing in the structures of diethanolamine derivativesACTA CRYSTALLOGRAPHICA SECTION C, Issue 11 2009Andrei V. Churakov Four distinct hydrogen-bonding topologies were observed in the structures of six diethanolamine ligands. These compounds are (1R*,2R*)-2-[(2-hydroxyethyl)(methyl)amino]-1,2-diphenylethanol, C17H21NO2, (I), 1-[(2S)-2-(hydroxydiphenylmethyl)pyrrolidin-1-yl]-2-methylpropan-2-ol, C21H27NO2, (II), 2-[(2-hydroxyethyl)(methyl)amino]-1,1-diphenylethanol, C17H21NO2, (III), 1-{(2-hydroxy-2-methylpropyl)[(1S)-1-phenylethyl]amino}-2-methylpropan-2-ol, C16H27NO2, (IV), 1-{[(2R)-2-hydroxy-2-phenylethyl][(1S)-1-phenylethyl]amino}-2-methylpropan-2-ol, C20H27NO2, (V), and (1R*,2S*)-2-[(2-hydroxyethyl)(methyl)amino]-1,2-diphenylethanol, C17H21NO2, (VI). In each compound, all `active' hydroxy H atoms are engaged in hydrogen bonding, but the N atoms are not involved in intermolecular hydrogen bonding. In the structures of (I), (II) and (IV),(VI), molecules are linked into chains by intermolecular O,H...O interactions. These chains are organized in such a way as to hide the hydrophilic groups inside, and so the outer surfaces of the chains are hydrophobic. The structure of (VI) contains two distinct non-equivalent systems of intermolecular O,H...O hydrogen bonds formed by disordered hydroxy H atoms. [source] A toyocamycin analogue with the sugar moiety in a syn conformationACTA CRYSTALLOGRAPHICA SECTION C, Issue 9 2009Frank Seela The title compound [systematic name: 4-amino-5-cyano-1-(,- d -ribofuranosyl)-7H -pyrrolo[2,3- d]pyrimidine hemihydrate], C12H13N5O4·0.5H2O, is a regioisomer of toyocamycin with the ribofuranosyl residue attached to the pyrimidine moiety of the heterocycle. This analogue exhibits a syn glycosylic bond conformation with a , torsion angle of 57.51,(17)°. The ribofuranose moiety shows an envelope C2,- endo (2E) sugar conformation (S -type), with P = 161.6,(2)° and ,m = 41.3,(1)°. The conformation at the exocyclic C4,,C5, bond is +sc (gauche, gauche), with a , torsion angle of 54.4,(2)°. The crystal packing is stabilized by intermolecular O,H...O, N,H...N and O,H...N hydrogen bonds; water molecules, located on crystallographic twofold axes, participate in interactions. An intramolecular O,H...N hydrogen bond stabilizes the syn conformation of the nucleoside. [source] Concomitant polymorphism and conformational isomerism in 4-acetylresorcinolACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2009Peter G. Jones Two polymorphs of the title compound [systematic name: 1-(2,4-dihydroxyphenyl)ethanone], C8H8O3, were investigated. The known structure [designated (I-M); P21/c, Z = 4; previously investigated at room temperature by Robert, Moore, Eichhorn & Rillema (2007). Acta Cryst. E63, o4252] was redetermined at low temperature, and a new form [(I-O); P212121, Z = 12] was discovered in the same sample. In both forms, the molecules are planar (apart from the methyl H atoms) and they contain intramolecular O,H...O=C hydrogen bonds. In polymorph (I-M), molecules are linked into chains by a single intermolecular O,H...O hydrogen bond, and the chains are linked into sheets by two C,H...O hydrogen bonds. Three O,H...O hydrogen bonds link the molecules of polymorph (I-O) into chains and neighbouring chains are connected by one C,H...O interaction to form an offset layer structure. Two weak methyl C,H...O interactions link the layers. [source] A novel three-dimensional copper(I) coordination polymer constructed from a copper,bromide net and nicotinic acid ligandsACTA CRYSTALLOGRAPHICA SECTION C, Issue 2 2009Ming-Hua Yang The title compound, poly[,3 -bromido-(pyridine-3-carboxylato-,N)copper(I)], [CuBr(C6H5NO2)]n, is a novel coordination polymer based on a copper,bromide net and nicotinic acid ligands. The asymmetric unit contains one copper(I) ion, one bromide ligand and one nicotinic acid ligand, all on general positions. The CuI atom is tetrahedral and coordinated by three bridging Br atoms and the N atom from the nicotinic acid ligand. The Cu,Br units form alternating six-membered chair-patterned rings in net-like layers. The attached nicotinic acid units point alternately up and down. The layers are assembled into a three-dimensional network via intermolecular O,H...O and C,H...Br hydrogen-bonding interactions. [source] Two modes of O,H...O hydrogen bonding utilized in dimorphs of racemic 6- O -acryloyl-2- O -benzoyl- myo -inositol 1,3,5-orthoformateACTA CRYSTALLOGRAPHICA SECTION C, Issue 2 2009Shobhana Krishnaswamy The title compound, C17H16O8, yields conformational dimorphs [forms (I) and (II)] at room temperature, separately or concomitantly, depending on the solvent of crystallization. The yield of crystals of form (I) is always much more than that of crystals of form (II). The molecule has one donor ,OH group that can make intermolecular O,H...O hydrogen bonds with one of the two acceptor C=O groups, as well as with the hydroxyl O atom; interestingly, each of the options is utilized separately in the dimorphs. The crystal structure of form (I) contains one molecule in the asymmetric unit and is organized as a planar sheet of centrosymmetric dimers via O,H...O hydrogen bonds involving the OH group and the carbonyl O atom of the acryloyl group. In the crystal structure of form (II), which contains two independent molecules in the asymmetric unit, two different O,H...O hydrogen bonds, viz. hydroxyl,hydroxyl and hydroxyl,carbonyl (benzoyl), connect the molecules in a layered arrangement. Another notable feature is the transformation of form (II) to form (I) via melt crystallization upon heating to 411,K. The higher yield of form (I) during crystallization and the thermal transition of form (II) to form (I) suggest that the association in form (I) is more highly favoured than that in form (II), which is valuable in understanding the priorities of molecular aggregation during nucleation of various polymorphs. [source] 2-(3-Hydroxypropyl)isoindoline-1,3-dione: competition among hydrogen-bond acceptorsACTA CRYSTALLOGRAPHICA SECTION C, Issue 7 2008Honghao Wang The title compound, C11H11NO3, has two molecules in the asymmetric unit, which differ in the orientation of their side-chain OH groups, allowing them to form intermolecular O,H...O hydrogen bonds to different acceptors. In one case, the acceptor is the OH group of the other molecule, and in the other case it is an imide O=C group. This is the first example in the N -substituted phthalimide series in which independent molecules have different types of acceptor. Molecular-orbital calculations place the greatest negative charge on the OH group. [source] A tetrahedrally coordinated cobalt(II) phosphonate with a three-dimensional framework containing two-dimensional channelsACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2007Shu-Juan Fu The structure of poly[caesium(I) [(,4 -ethylenediphosphonato)cobalt(II)]], {Cs[Co(C2H5O6P2)]}n, reveals a three-dimensional polymeric open framework consisting of tetrahedral CoII atoms coordinated by four different ethylenediphosphonate O atoms and intermolecular O,H...O hydrogen bonds. The largest open window is made of corner-sharing CoO4 and PO3C tetrahedra, giving 16-membered rings of dimensions 9.677,(5) × 4.684,(4),Ĺ2. There are two independent ethylenediphosphonate ligands, each lying about an inversion centre. [source] Synthesis, X-ray powder structure analysis and biological properties of a mononuclear Cu(II) complex of N-2-hydroxyhippuric acidAPPLIED ORGANOMETALLIC CHEMISTRY, Issue 12 2009Soumya Basu Abstract A mononuclear copper (II) complex of N-2-hydroxyhippuric acid (2HHA), [Cu(HA)(H2O)2], has been synthesized and characterized by spectroscopic and X-ray powder diffraction studies. Crystal structure of [Cu(HA)(H2O)2] reveals a distorted square-pyramidal geometry around the metal center. The crystal packing in the complex exhibits a three-dimensional framework formed by intermolecular O; H···O and CH···O hydrogen bonds. Toxicity and antitumor properties of the complex have been studied in vivo. The complex, capable of depleting glutathione (GSH) at nontoxic doses, may be utilized to sensitize drug-resistant cells where resistance is due to an elevated level of GSH. Copyright © 2009 John Wiley & Sons, Ltd. [source] 3-Hydroxy-6-[(4-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone and 2-hydroxy-6-[(4-hydroxyphenylamino)methylene]cyclohexa-2,4-dienoneACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2004ak Ko The title compounds, both C13H11NO3, exist as the keto,amine tautomers, and the formal hydroxyl H atoms, which display strong intramolecular hydrogen bonds, are located on the N atoms. This is a verification of the preference for the keto,amine tautomeric form in the solid state. The 2-hydroxy isomer has two independent molecules, with the molecules linked by intramolecular N,H,O and O,H,O and intermolecular O,H,O hydrogen bonds into three-dimensional networks. [source] The fungal metabolite austdiolACTA CRYSTALLOGRAPHICA SECTION C, Issue 4 2003Leonardo Lo Presti The title compound, (7R,8S)-7,8-dihydroxy-3,7-dimethyl-6-oxo-7,8-dihydro-6H -isochromene-5-carbaldehyde, C12H12O5, is a trans -vicinal diol. Of the two fused rings, which lie approximately in the same plane, the pyran ring is almost perfectly planar, while the cyclohexenone ring adopts a slightly distorted half-chair conformation. The crystal packing is dictated by two strong intermolecular O,H,O interactions, one involving hydroxy and keto groups, the other involving two hydroxy groups. Molecules are linked together through twofold axes, forming zigzag ribbons extended along the a axis. [source] N,N,-Bis[tris(hydroxymethyl)methyl]ethanediamide: six O,H,O hydrogen bonds generate only a two-dimensional structureACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2001Jennifer N. Ross Molecules of the title compound, C10H20N2O8, adopt a conformation which is almost centrosymmetric. The molecules are disordered over two sets of sites with an occupancy ratio of 0.94:0.06. In the major form, there are two intramolecular O,H,O hydrogen bonds [O,O 2.756,(4) and 2.765,(4),Ĺ; O,H,O 144 and 146°], in which the two amidic O atoms act as acceptors. In addition, there are four intermolecular O,H,O hydrogen bonds [O,O 2.650,(3),2.666,(3),Ĺ; O,H,O 158,171°]; these link each molecule to six others in a continuous sheet structure which contains five distinct ring motifs, two of the S(7) type, two of the R(10) type and one of the R(22) type. [source] 4,5-Diazafluoren-9-olACTA CRYSTALLOGRAPHICA SECTION C, Issue 11 2000Chao Tu The title compound, C11H8N2O, has two crystallographically independent molecules in the crystal. Each molecule is basically planar except for the O atom. The two N atoms in the molecule show different behaviour as hydrogen-bonding acceptors. One of them is involved in intermolecular O,H,N hydrogen bonds which stabilize the crystal packing. [source] | ||||||||||