Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1H-Benzimidazol-3-ium-2-carboxyl-ate dihydrate.

ABSTRACT: The title compound, C(8)H(6)N(2)O(2)·2H(2)O, crystallized as a zwitterion with the carboxyl group deprotonated and the imidazole group protonated. The dihedral angle between the benzimidazole ring and the pendant -CO(2) group is 0.62?(2)°. In the crystal, mol-ecules are linked into a three-dimensional network by N-H?O and O-H?O hydrogen bonds.

SUBMITTER: Yao XJ

PROVIDER: S-EPMC3120509 | biostudies-other | 2011 Jun

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

1H-Benzimidazol-3-ium-2-carboxyl-ate dihydrate.

Yao Xing-Jun XJ Yuan Qian Q

Acta crystallographica. Section E, Structure reports online 20110514 Pt 6

The title compound, C(8)H(6)N(2)O(2)·2H(2)O, crystallized as a zwitterion with the carboxyl group deprotonated and the imidazole group protonated. The dihedral angle between the benzimidazole ring and the pendant -CO(2) group is 0.62 (2)°. In the crystal, mol-ecules are linked into a three-dimensional network by N-H⋯O and O-H⋯O hydrogen bonds. ...[more]

PMID: 21754784

Similar Datasets

Bis(2-trifluoro-methyl-1H-benzimidazol-3-ium) tetra-chloridomercurate dihydrate.

Project description:In the title compound, (C(8)H(6)F(3)N(2))(2)[HgCl(4)]·2H(2)O, the Hg(II) cation is coordinated by four Cl(-) anions in a distorted tetra-hedral geometry. In the crystal, the 2-trifluoro-methyl-1H-benzimidazolium cations link to the [HgCl(4)](2-) complex anions and lattice water mol-ecules via N-H?Cl and N-H?O hydrogen bonds, and the lattice water mol-ecules further link to the Hg complex anion and the organic cations via O-H?Cl and O-H?F hydrogen bonding. One of the trifluoro-methyl groups is disordered over two orientations in a 0.59?(4):0.41?(4) ratio.

| S-EPMC3379063 | biostudies-literature

5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl-ate hemihydrate.

Project description:The asymmetric unit of the title compound, C(3)H(4)N(4)O(2)·0.5H(2)O, comprises two whole mol-ecules of 5-amino-1H-1,2,4-triazole-3-carb-oxy-lic acid in its zwitterionic form (proton transfer occurs from the carb-oxy-lic acid group to the N hetero-atom at position 1), plus one water mol-ecule of crystallization. The organic moieties are disposed into supra-molecular layers linked by N-H?O and N-H?N hydrogen bonds parallel to the bc plane. Additional O-H?O and N-H?O hydrogen bonds involving the water mol-ecules and the organic mol-ecules lead to the formation of double-deck supra-molecular arrangements which are inter-connected along the a axis via ?-? stacking [centroid-centroid distance = 3.507?(3)?Å].

| S-EPMC3213518 | biostudies-literature

1H-Imidazol-3-ium-4-carboxyl-ate.

Project description:In the title compound, C(4)H(4)N(2)O(2), both imidazole N atoms are protonated and carboxyl-ate group is deprotonated, resulting in a zwitterion. The mol-ecule is essentially planar, with an r.m.s. deviation of 0.012?(1)?Å. In the crystal, N-H?O hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distance = 3.674?(2)?Å] between the imidazole rings link the mol-ecules into a three-dimensional supra-molecular network.

| S-EPMC3254480 | biostudies-other

2-(4-Methyl-2-phenyl-piperazin-4-ium-1-yl)pyridine-3-carboxyl-ate dihydrate.

Project description:The title compound, C(17)H(19)N(3)O(2)·2H(2)O, is particularly useful in the preparation of mirtaza-pine, which is the active agent in a new class of anti-depressants. It crystallized as a zwitterion with two mol-ecules of water in the asymmetric unit. The crystal structure is dominated by a system of hydrogen bonds involving the positively charged N atom and both water mol-ecules.

| S-EPMC2961778 | biostudies-literature

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

Tetra-aqua-bis[(1-carboxyl-atomethyl-1,3-benzimidazol-3-ium-3-yl)acetato-κO]palladium(II) dihydrate.

Project description:In the title compound, [Pd(C(11)H(9)N(2)O(4))(2)(H(2)O)(4)]·2H(2)O, the palladium(II) cation lies on an inversion centre and is hexa-coordinated by two carboxyl-ate O atoms from two (1-carboxyl-atomethyl-1,3-benzimidazol-3-ium-3-yl)acetate ligands and four water mol-ecules, with a slightly distorted octa-hedral geometry. O-H⋯O hydrogen bonds link the mol-ecules together.

| S-EPMC2961856 | biostudies-literature

Bis{2-[4-(methyl-sulfan-yl)phen-yl]-1H-benzimidazol-3-ium} tetra-bromido-cuprate(II) dihydrate.

Project description:The asymmetric unit of the title compound, (C(14)H(13)N(2)S)(2)[CuBr(4)]·2H(2)O, contains two cations, one anion and two solvent water mol-ecules that are connected via O-H?Br, N-H?Br and N-H?O hydrogen bonds into a two-dimensional polymeric structure. The cations are arranged in a head-to-tail fashion and form stacks along [100]. The central Cu(II) atom of the anion is in a distorted tetra-hedral environment.

| S-EPMC3089137 | biostudies-literature

5,6-Dimethyl-1H-benzimidazol-3-ium nitrate.

Project description:The title salt, C9H11N2 (+)·NO3 (-), features a planar cation (r.m.s. for 11 non-H atoms = 0.016?Å). In the crystal, N-H?O hydrogen bonds link nitrate and benzimidazole ions into a three-dimensional network.

| S-EPMC3884312 | biostudies-literature

A one-dimensional triaqua-europium(III)-1H,3H-benzimidazol-3-ium-5,6-dicarboxyl-ate-sulfate polymeric structure.

Project description:In the title coordination polymer, catena-poly[[[triaqua-europium(III)]-bis-(?-1H,3H-benzimidazol-3-ium-5,6-dicarb-oxyl-ato-?(3)O(5),O(5'):O(6))-[triaqua-europium(III)]-di-?-sulfato-?(3)O:O,O';?(3)O,O':O'] hexahydrate], [Eu(2)(C(9)H(5)N(2)O(4))(2)(SO(4))(2)(H(2)O)(6)]·6H(2)O}(n), the 1H,3H-benzimidazol-3-ium-5,6-dicarb-oxy-l-ate ligand is protonated at the imidazole group (H(2)bdc). The Eu(III) ion is coordinated by nine O atoms from two H(2)bdc ligands, two sulfate anions and three water mol-ecules, displaying a bicapped trigonal prismatic geometry. The carboxyl-ate groups of the H(2)bdc ligands and the sulfate anions link the Eu(III) ions, forming a chain along [010]. These chains are further connected by N-H?O and O-H?O hydrogen bonds and ?-? inter-actions between the imidazole and benzene rings [centroid-centroid distances = 3.997?(4), 3.829?(4) and 3.573?(4)?Å] into a three-dimensional supra-molecular network.

| S-EPMC3200740 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

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