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Carboxyl O Atom (carboxyl + o_atom)
Selected AbstractsHydrogen-bonded structures of the isomeric compounds of quinoline with 2-chloro-5-nitrobenzoic acid, 3-chloro-2-nitrobenzoic acid, 4-chloro-2-nitrobenzoic acid and 5-chloro-2-nitrobenzoic acidACTA CRYSTALLOGRAPHICA SECTION C, Issue 10 2009Kazuma Gotoh The structures of four isomeric compounds, all C7H4ClNO4·C9H7N, of quinoline with chloro- and nitro-substituted benzoic acid, namely, 2-chloro-5-nitrobenzoic acid,quinoline (1/1), (I), 3-chloro-2-nitrobenzoic acid,quinoline (1/1), (II), 4-chloro-2-nitrobenzoic acid,quinoline (1/1), (III), and 5-chloro-2-nitrobenzoic acid,quinoline (1/1), (IV), have been determined at 185,K. In each compound, a short hydrogen bond is observed between the pyridine N atom and a carboxyl O atom. The N...O distances are 2.6476,(13), 2.5610,(13), 2.5569,(12) and 2.5429,(12),Ĺ for (I), (II), (III) and (IV), respectively. Although in (I) the H atom in the hydrogen bond is located at the O site, in (II), (III) and (IV) the H atom is disordered in the hydrogen bond over two positions with (N site):(O site) occupancies of 0.39,(3):0.61,(3), 0.47,(3):0.53,(3) and 0.65,(3):0.35,(3), respectively. [source] Poly[hexaaquabis(,4 -4-carboxybenzenesulfonato)bis(,3 -4-carboxybenzenesulfonato)calcium(II)dipotassium(I)]ACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2009G. Prochniak This study presents the coordination modes and crystal organization of a calcium,potassium coordination polymer, poly[hexaaquabis(,4 -4-carboxybenzenesulfonato-,4O1:O1,:O1,,:O4)bis(,3 -4-carboxybenzenesulfonato-,2O1:O1,)calcium(II)dipotassium(I)], [CaK2(C7H5O5S)4(H2O)6]n, displaying a novel two-dimensional framework. The potassium ion is seven-coordinated by four sulfonate and one carboxyl O atom located on five different acid ligands, two of which are unique, and by two symmetry-independent water O atoms. A pair of close potassium ions share two inversion-related sulfonate O-atom sites to form a dimeric K2O12 unit, which is extended into a one-dimensional array along the a -axis direction. The six-coordinate Ca2+ ion occupies a special position (),at (0, , ) and is surrounded by four sulfonate O atoms from two inversion-related pairs of unique acid monoanions and by two O atoms from aqua ligands. The compound displays a layered structure, with K2O12 and CaO6 polyhedra in the layers and aromatic linkers between the layers. The three-dimensional scaffold is open, with nano-sized channels along the c axis. [source] Poly[triaqua(,4 -4-carboxybenzenesulfonato-,4O:O,:O,,:O,,,)(4-carboxybenzenesulfonato-,O)strontium(II)]ACTA CRYSTALLOGRAPHICA SECTION C, Issue 2 2009G. Prochniak This study presents the coordination modes and two-dimensional network of a novel strontium(II) coordination polymer, [Sr(C7H5O5S)2(H2O)3]n. The eight-coordinate Sr2+ ion is in a distorted bis-disphenoidal coordination environment, surrounded by four sulfonate and one carboxyl O atom from five benzenesulfonate ligands, two of which are symmetry unique, and by three O atoms from three independent aqua ligands. The compound exhibits a monolayer structure with coordination bonds within and hydrogen bonds between the layers. The ,4 acid ligand bridges the metal ions in two dimensions to form a thick undulating monolayer with a hydrophobic interior and hydrophilic surfaces. A second independent monoanion is arranged outward from both sides of the monolayer and serves to link adjacent monolayers via carboxyl,water and water,carboxyl hydrogen bonds. [source] A novel two-dimensional zinc(II) coordination polymer with 6-mercaptonicotinic acidACTA CRYSTALLOGRAPHICA SECTION C, Issue 1 2008Yong Wang The novel title ZnII coordination polymer, poly[bis(,-6-thioxo-1,6-dihydropyridine-3-carboxylato-,2S:O)zinc(II)], [Zn(C6H4NO2S)2]n, consists of two crystallographically independent zinc centers and two 6-mercaptonicotinate (Hmna,) ligands. Each ZnII atom is four-coordinated and lies at the center of a distorted tetrahedral ZnS2O2 coordination polyhedron, bridged by four Hmna, ligands to form a two-dimensional (4,4)-network. Each Hmna, ion acts as a bridging bidentate ligand, coordinating to two ZnII atoms through the S atom and a carboxyl O atom. The metal centers reside on twofold rotation axes. The coordination mode of the S atoms and N,H...O hydrogen-bonding interactions between the protonated N atoms and the uncoordinated carboxyl O atoms give the extended structure a wavelike form. [source] Structural basis for the high-affinity binding of pyrrolotriazine inhibitors of p38 MAP kinaseACTA CRYSTALLOGRAPHICA SECTION D, Issue 7 2008John S. Sack The crystal structure of unphosphorylated p38, MAP kinase complexed with a representative pyrrolotriazine-based inhibitor led to the elucidation of the high-affinity binding mode of this class of compounds at the ATP-binding site. The ligand binds in an extended conformation, with one end interacting with the adenine-pocket hinge region, including a hydrogen bond from the carboxyl O atom of Met109. The other end of the ligand interacts with the hydrophobic pocket of the binding site and with the backbone N atom of Asp168 in the DFG activation loop. Addition of an extended benzylmorpholine group forces the DFG loop to flip out of position and allows the ligand to make additional interactions with the protein. [source] A novel two-dimensional zinc(II) coordination polymer with 6-mercaptonicotinic acidACTA CRYSTALLOGRAPHICA SECTION C, Issue 1 2008Yong Wang The novel title ZnII coordination polymer, poly[bis(,-6-thioxo-1,6-dihydropyridine-3-carboxylato-,2S:O)zinc(II)], [Zn(C6H4NO2S)2]n, consists of two crystallographically independent zinc centers and two 6-mercaptonicotinate (Hmna,) ligands. Each ZnII atom is four-coordinated and lies at the center of a distorted tetrahedral ZnS2O2 coordination polyhedron, bridged by four Hmna, ligands to form a two-dimensional (4,4)-network. Each Hmna, ion acts as a bridging bidentate ligand, coordinating to two ZnII atoms through the S atom and a carboxyl O atom. The metal centers reside on twofold rotation axes. The coordination mode of the S atoms and N,H...O hydrogen-bonding interactions between the protonated N atoms and the uncoordinated carboxyl O atoms give the extended structure a wavelike form. [source] Poly[[di-,3 -acetato-di-,2 -aqua-diaqua-di-,3 -hydroxo-tricopper(II)] naphthalene-1,5-disulfonate]ACTA CRYSTALLOGRAPHICA SECTION C, Issue 12 2006Li-Li Kong The crystal structure of the title complex, {[Cu3(C2H3O2)2(OH)2(H2O)4](C10H6O6S2)}n, is built of infinite polymeric cationic {[Cu3(C2H3O2)2(H2O)4(OH)2]2+}n chains stretching along the a axis, with naphthalene-1,5-disulfonate (1,5-nds) anions in between. One independent CuII cation and the 1,5-nds anion occupy special positions on crystallographic inversion centres. Each CuII cation has an octahedral coordination environment formed by two carboxyl O atoms, two hydroxo O atoms and two water molecules. The carboxylate and hydroxo groups perform a bridging function, linking adjacent Cu atoms in the chain, with a shortest Cu,Cu distance of 2.990,(3),Ĺ. The chains are further linked into a three-dimensional supramolecular framework via hydrogen-bonding interactions involving the sulfonate groups of the 1,5-nds dianions. [source] catena -Poly[bis[(2,2-bipyridine-,2N,N,)copper(II)]-,4 -1,2,4,5-benzenetetracarboxylato-,4O1:O2:O3:O4]ACTA CRYSTALLOGRAPHICA SECTION C, Issue 2 2004Hong-Ping Xiao In the title complex, [Cu2(C10H2O8)(C10H8N2)2]n, the CuII cation has a four-coordinated environment, completed by two carboxyl O atoms belonging to two 1,2,4,5-benzenetetracarboxylate anions (TCB4,) and two N atoms from one 2,2,-bipyridine (2,2,-bipy) ligand, forming a distorted square-planar geometry. The [Cu(2,2,-bipy)]2+ moieties are bridged by TCB4, anions, which lie about inversion centres, forming an infinite one-dimensional coordination polymer with a double-chain structure along the a axis. A two-dimensional network structure is formed via a face-to-face ,,, interaction between the 2,2,-bipy rings belonging to two adjacent double chains, at a distance of approximately 3.56,Ĺ. [source] | ||||||||||