Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(4-Carb-oxy-5-carboxyl-ato-1H-imidazol-2-yl)pyridin-1-ium monohydrate.

ABSTRACT: In the zwitterionic mol-ecule of the title compound, C(10)H(7)N(3)O(4)·H(2)O, one carboxyl group is deprotonated and the pyridine N atom is protonated. The pyridinium and imidazole rings form a dihedral angle of 5.23?(1)°. An intramolecular O-H?O hydrogen bond occurs. In the crystal, inter-molecular N-H?O, O-H?N and O-H?O hydrogen bonds link the zwitterions and water mol-ecules into sheets parallel to (102).

SUBMITTER: Liu GJ

PROVIDER: S-EPMC3051609 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(4-Carb-oxy-5-carboxyl-ato-1H-imidazol-2-yl)pyridin-1-ium monohydrate.

Liu Guang-Jun GJ Zhao Guang-Wang GW Li Li L Gao Hong-Tao HT

Acta crystallographica. Section E, Structure reports online 20110126 Pt 2

In the zwitterionic mol-ecule of the title compound, C(10)H(7)N(3)O(4)·H(2)O, one carboxyl group is deprotonated and the pyridine N atom is protonated. The pyridinium and imidazole rings form a dihedral angle of 5.23 (1)°. An intramolecular O-H⋯O hydrogen bond occurs. In the crystal, inter-molecular N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds link the zwitterions and water mol-ecules into sheets parallel to (102). ...[more]

PMID: 21523144

Similar Datasets

5-Carb-oxy-2-isopropyl-1H-imidazol-3-ium-4-carboxyl-ate monohydrate.

Project description:In the title compound, C(8)H(10)N(2)O(4)·H(2)O, the imidazole N atom is protonated and one of the carboxyl-ate groups is deprotoned, forming a zwitterion. An intra-molecular O-H?O hydrogen bond occurs. The crystal structure is stabilized by inter-molecular N-H?O and O-H?O hydrogen bonds. In addition, inter-molecular N-H?O and O-H?O hydrogen bonds link the mol-ecules into two-dimensional networks parallel to (10[Formula: see text]).

| S-EPMC3152056 | biostudies-literature

4-Carb-oxy-2-methyl-1H-imidazol-3-ium-5-carboxyl-ate monohydrate.

Project description:In the title compound, C(6)H(6)N(2)O(4)·H(2)O, one carboxyl group is deprotonated and one imidazole N atom is protonated. The organic mol-ecule, excluding methyl H atoms, is essentially planar, with an r.m.s. deviation of 0.0156 (1) Å. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link mol-ecules into chains along the b axis; these chains are further linked via O-H⋯O hydrogen bonds involving the water O atoms and carboxyl O atoms, generating a two-dimensional supra-molecular framework.

| S-EPMC2967941 | biostudies-literature

4-Carb-oxy-pyridin-1-ium 2,4,5-tri-carb-oxy-benzoate monohydrate.

Project description:The title hydrated salt, C6H6NO2 (+)·C10H5O8 (-)·H2O, was isolated from the 1:1 cocrystallization of benzene-1,2,4,5-tetra-carb-oxy-lic acid and isonicotinic acid in ethanol solution. In the crystal, the cation is close to planar [r.m.s. deviation = 0.085?Å for the nine fitted atoms; the C-C-C-O(carbon-yl) torsion angle = -8.7?(4)°], but twists are evident in the anion, with all but the carb-oxy-lic acid group diagonally opposite the carboxyl-ate group being significantly twisted out of the plane of the benzene ring [C-C-C-O(carbon-yl) torsion angles = -118.1?(2), -157.6?(2), 4.3?(3) and 77.3?(3)°]. In the crystal, the ions and water mol-ecules are consolidated into a three-dimensional architecture by O-H?O and N-H?O hydrogen bonding along with C-H?O inter-actions.

| S-EPMC3770392 | biostudies-literature

Zwitterionic 4-carb-oxy-2-(1-methyl-pyridin-1-ium-4-yl)-1H-imidazole-5-carboxyl-ate.

Project description:In the title zwitterionic mol-ecule, C(11)H(9)N(3)O(4), the imidazole and pyridine rings form a dihedral angle of 2.60?(2)°. An intra-molecular O-H?O hydrogen bond occurs. In the crystal, pairs of N-H?O hydrogen bonds link the mol-ecules into inversion dimers. Weak inter-molecular C-H?O inter-actions further consolidate the crystal packing.

| S-EPMC3275040 | biostudies-literature

1-(4-Carb-oxy-phen-yl)-1H-imidazol-3-ium chloride dihydrate.

Project description:In the crystal structure of the title compound, C(10)H(9)N(2)O(2) (+)·Cl(-)·2H(2)O, the components are linked by O-H?O, N-H?O, O-H?Cl and N-H?Cl hydrogen bonds. In the cation, the imidazole ring is oriented at a dihedral angle of 13.67?(17)° with respect to the benzene ring. In the crystal, ?-? stacking occurs between nearly parallel benzene rings, which are oriented at a dihedral angle of 3.4?(1)°, the centroid-centroid distance being 3.798?(3)?Å.

| S-EPMC3051584 | biostudies-literature

1-(2-Carb-oxy-eth-yl)-3-(carboxyl-atometh-yl)-2-ethyl-benzimidazol-1-ium monohydrate.

Project description:In the title compound, C14H16N2O4·H2O, three substituent groups are located on the same side of the benzimidazole ring plane. In the crystal, O-H?O hydrogen bonds and ?-? stacking between parallel imidazole rings [centroid-centroid distance = 3.858?(4)?Å] link the mol-ecules into a three-dimensional supra-molecular structure.

| S-EPMC3629598 | biostudies-literature

trans-Diaqua-bis-[4-carboxy-5-carboxyl-ato-2-(pyridin-1-ium-4-yl)-1H-imidazol-1-ido-κN,O]cobalt(II).

Project description:In the title compound, [Co(C(10)H(6)N(3)O(4))(2)(H(2)O)(2)], the Co(II) ion is coordinated by two O atoms of two water mol-ecules, two imidazole nitro-gen atoms and two carboxyl-ate O atoms of the two trans-standing chelate ligands, displaying a distorted octa-hedral coordination geometry. A three-dimensional supra-molecular framework is generated through N-H⋯O, O-H⋯N and O-H⋯O hydrogen-bonding inter-actions.

| S-EPMC3200914 | biostudies-literature

Diaqua-bis-{5-carb-oxy-2-[(1H-1,2,4-triazol-1-yl)meth-yl]-1H-imidazole-4-carboxyl-ato}zinc.

Project description:In the title compound, [Zn(C(8)H(6)N(5)O(4))(2)(H(2)O)(2)], the six-coordinate Zn(II) ion, which is located on an inversion center, has a distorted octa-hedral configuration. Each 5-carb-oxy-2-[(1H-1,2,4-triazol-1-yl)meth-yl]-1H-imidazole-4-carboxyl-ate ligand chelates to the Zn(II) ion through a triazole N atom and a carboxyl-ate O atom in the equatorial plane. The coordination sphere is completed by two water mol-ecules in axial positions. There is an intra-molecular O-H?O hydrogen bond in the ligand. In the crystal, mol-ecules are linked via inter-molecular O-H?O, O-H?N and N-H?N hydrogen bonds, forming a three-dimensional structure.

| S-EPMC3238584 | biostudies-literature

Poly[aqua-[μ(3)-4-carb-oxy-2-(pyridin-4-yl)-1H-imidazole-5-carboxyl-ato-κN,O:N,O:N]nickel(II)].

Project description:The water-coordinated Ni(2+) cation in the title compound, [Ni(C(10)H(5)N(3)O(4))(H(2)O)](n), assumes an octa-hedral NiN(3)O(3) coord-ination mode and is N,O-chelated by two deprotonated 2-(pyridin-4-yl)-1H-imidazole-4,5-dicarb-oxy-lic acid (HPyImDC(2-)) ligands, forming a layer structure extending in the bc plane. The chains are arranged along the b-axis direction, forming a layer structure extending in the bc plane. O-H⋯O hydrogen bonding between the layers results in the formation of a three-dimensional supra-molecular framework. The structure is isotypic with the Zn analogue [Li et al. (2009). Cryst. Growth Des.6, 3423-3431].

| S-EPMC3274911 | biostudies-literature

4-[4,5-Bis(pyridin-2-yl)-1H-imidazol-2-yl]phenol monohydrate.

Project description:In the title hydrate, C(19)H(14)N(4)O·H(2)O, the dihedral angle between the two pyridine rings is 38.0?(2)°. The dihedral angle between the imidazole and benzene rings is 25.3?(2)°. The crystal structure is stabilized by inter-molecular O-H?O, O-H?N and N-H?O hydrogen bonds.

| S-EPMC3050325 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data