Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Yu ZP

PROVIDER: S-EPMC3051584 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Yu Zhi-Peng ZP Geng Wen-Qian WQ Kong Lin L Zhou Hong-Ping HP

Acta crystallographica. Section E, Structure reports online 20110122 Pt 2

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, π-π 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. ...[more]

PMID: 21523114

Similar Datasets

1-(4-Nitro-phen-yl)-1H-imidazol-3-ium chloride.

Project description:In the title salt, C9H8N3O2(+)·Cl(-), the least-squares planes of the imidazolium and benzene rings are almost coplanar, making a dihedral angle of 4.59?(1)°. In the crystal, the chloride anion links the organic mol-ecules through N-H?Cl hydrogen bonds, forming chains that run diagonally across the bc face, which compliment strong C-H?O hydrogen bonds between neighbouring mol-ecules. These chains are connected to adjacent chains through two weak C-H?Cl inter-actions, resulting in hydrogen-bonded sheets extending along the b and c axes. The absolute structure of the title compound was determined using a Flack x parameter of 0.00?(6) and a Hooft y parameter of 0.03?(2).

| S-EPMC3588291 | biostudies-literature

2-(3-Nitro-phen-yl)-4,5-diphenyl-1H-imidazol-3-ium chloride.

Project description:The title compound, C(21)H(16)N(3)O(2) (+)·Cl(-), contains two organic cations with similar conformation and two chloride ions in the asymmetric unit. The imidazole and benzene rings are twisted with respect to each other [dihedral angles of 24.05?(16), 24.31?(16) and 50.38?(13) in one cation and 27.70?(15), 25.07?(16) and 45.86?(14)° in the other]. The crystal packing is stabilized by N-H?Cl hydrogen bonds, forming an infinite one-dimensional chain parallel to the c axis.

| S-EPMC2959275 | biostudies-literature

2-(4-Nitro-phen-yl)-4,5-diphenyl-1H-imidazol-3-ium chloride.

Project description:In the cation of the title compound, C(21)H(16)N(3)O(2) (+)·Cl(-), the N atom in the 3-position of the imidazole ring is protonated. The three pendant aromatic rings are twisted from the plane of the imidazolium ring by dihedral angles of 31.69?(14)°, 31.09?(14)° and 34.77?(14)°. In the crystal structure, N-H?Cl hydrogen bonds link the mol-ecules, forming a chain parallel to the b axis.

| S-EPMC2969499 | biostudies-literature

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

Project description: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).

| S-EPMC3051609 | biostudies-literature

1,3-Bis(2,6-diisopropyl-phen-yl)-1H-imidazol-3-ium chloride dichloro-methane disolvate.

Project description:In the title compound, C(27)H(37)N(2) (+)·Cl(-)·2CH(2)Cl(2), the cation and the anion are each located on a crystallographic mirror plane. Both of the dichloro-methane solvent mol-ecules show a disorder across a mirror plane over two equally occupied positions. Additionally, one isopropyl group is also disordered. In the crystal, the cations are connected to the chloride ions via C-H?Cl hydrogen bonds.

| S-EPMC3379413 | biostudies-literature

1,1'-(p-Phenyl-enedimethyl-idene)diimidazol-3-ium bis-{2-[(2-carb-oxy-phen-yl)disulfan-yl]benzoate} dihydrate.

Project description:The title salt, C(14)H(16)N(4) (2+)·2C(14)H(9)O(4)S(2) (-)·2H(2)O, was obtained by the co-crystalization of 2,2'-dithio-dibenzoic acid with 1,4-bis-(imidazol-1-ylmeth-yl)benzene. It consists of 2-[(2-carb-oxy-phen-yl)disulfan-yl]benzoate anions, centrosymmetric 1,1'-(p-phenyl-enedimethyl-idene)diimidazol-3-ium cations and water mol-ecules. O-H?O, O-H?S and N-H?O hydrogen-bonding inter-actions among the components lead to the formation of a three-dimensional network.

| S-EPMC3011651 | 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

(E)-2-[2-(4-Carb-oxy-phen-yl)ethen-yl]-8-hydroxy-quinolin-1-ium chloride ethanol monosolvate.

Project description:In the title compound, C18H14NO3 (+)·Cl(-)·CH3CH2OH, the dihedral angle formed by the mean planes of the quinolinium and benzene rings is 3.4?(1)°, while the carb-oxy substituent is tilted at an angle of 4.8?(1)° with respect to the benzene ring. There is a short N-H?O contact in the cation. In the crystal, due to the planar mol-ecular geometry, two-dimensional aggregates are formed parallel to (221) via C-H?O, C-H?Cl, O-H?Cl and N-H?Cl hydrogen bonds. Inter-layer association is accomplished by O-Hethanol?Cl and O-H?Oethanol hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distances vary from 3.6477?(12) to 3.8381?(11)?Å]. A supra-molecular three-dimensional architecture results from a stacked arrangement of layers comprising the ionic and hydrogen-bonded components.

| S-EPMC3885045 | biostudies-literature

Bis(5-amino-3-carb-oxy-1H-1,2,4-triazol-4-ium) sulfate dihydrate.

Project description:The crystal structure of the title compound, 2C(3)H(5)N(4)O(2) (+)·SO(4) (2-)·2H(2)O, displays a three-dimensional framework in which mixed infinite chains [oriented parallel to (510) and ([Formula: see text]10)] inter-fere, forming tunnels extending parallel to the c axis. Inter-molecular O-H⋯O, N-H⋯O and O-H⋯N hydrogen bonds ensure the unity of the structure and generate centrosymmetric R(4) (4)(14) and R(4) (2)(8) rings. The S atom lies on a twofold axis.

| S-EPMC3089095 | 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