Browse
Submit Data
Databases
API
Help

Dataset Information

37 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-Carboxy-methyl-2-ethyl-4-methyl-1H-imidazol-3-ium chloride monohydrate.

ABSTRACT: In the title compound, C(8)H(13)N(2)O(2) (+)·Cl(-)·H(2)O, the methyl C atom of the ethyl group is slightly out of the imidazole plane, with an N-C(ring)-C-C torsion angle of -15.1?(2)°. In the crystal structure, there are strong inter-molecular hydrogen-bonding inter-actions between the solvent water mol-ecule, the free chloride anion and the organic cation, resulting in a two-dimensional supra-molecular network in the ab plane.

SUBMITTER: Chen CQ

PROVIDER: S-EPMC2977760 | biostudies-literature | 2009 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-Carboxy-methyl-2-ethyl-4-methyl-1H-imidazol-3-ium chloride monohydrate.

Chen Chuan-Qing CQ Luo Shi-Neng SN Lin Jian-Guo JG Qiu Ling L Xia Yong-Mei YM

Acta crystallographica. Section E, Structure reports online 20090422 Pt 5

In the title compound, C(8)H(13)N(2)O(2) (+)·Cl(-)·H(2)O, the methyl C atom of the ethyl group is slightly out of the imidazole plane, with an N-C(ring)-C-C torsion angle of -15.1 (2)°. In the crystal structure, there are strong inter-molecular hydrogen-bonding inter-actions between the solvent water mol-ecule, the free chloride anion and the organic cation, resulting in a two-dimensional supra-molecular network in the ab plane. ...[more]

PMID: 21583896

Similar Datasets

1-Ethyl-3-methyl-1H-imidazol-3-ium spiro-penta-borate.

Project description:In the anion of the title compound, (C6H11N2)[B5O6(OH)4], both six-membered borate rings adopt a flattened boat conformation with the spiro-B atom and its opposite O atom deviating from the remainders of the rings by 0.261 (3)/0.101 (2) and 0.160 (3)/0.109 (2) Å, respectively. The imidazolium cation also deviates from planarity due to rotation of the ethyl group (as indicated by the C-N-C-C torsion angle) by 71.4 (2)° out of the plane of the heterocycle. In the crystal, the anions are connected in a three-dimensional network through O-H⋯O hydrogen bonds, forming channels along the a-axis direction. The cations are situated in the channels, forming C-H⋯O hydrogen bonds with the anions.

| S-EPMC3998326 | 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

2-Ethyl-1H-imidazol-3-ium hemioxalate oxalic acid monohydrate.

Project description:In the title compound, C(5)H(9)N(2) (+)·0.5C(2)O(4) (2-)·C(2)H(2)O(4)·H(2)O, the anions, cations and water mol-eculars are linked by N-H?O and O-H?O hydrogen bonds which define a tightly bound three-dimensional structure. The title compound is a layered structure as viewed along the a or c axis; one layer contains water and oxalic acid mol-ecules, the other the imidazolium cation. The C atoms of the ethyl group of the 2-ethyl-imidazolium cation are disordered over two positions of equal occupancy.

| S-EPMC3152088 | biostudies-other

2-Amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium chloride.

Project description:In the crystal structure of the title compound, C(4)H(8)N(3)O(+)·Cl(-), N-H⋯Cl hydrogen bonds link the components into chains along [010]. In addition, weak C-H⋯Cl hydrogen bonds link the chains into a two-dimensional network perpendicular to (001).

| S-EPMC3393986 | biostudies-literature

Dichlorido[bis-(2-ethyl-5-methyl-1H-imidazol-4-yl-?N)methane]-cobalt(II) monohydrate.

Project description:In the title compound, [CoCl(2)(C(13)H(20)N(4))]·H(2)O, the Co(II) atom lies on a mirror plane and is four-coordinated by two N atoms of the imidazole ligand and two Cl atoms in a distorted tetra-hedral arrangement. The water mol-ecule participates in the formation of hydrogen bonds, resulting in a three dimensional network involving the Cl atoms and the NH groups. The terminal C atom of the ethyl group is disordered over two sites of equal occupancy.

| S-EPMC3089236 | biostudies-literature

Crystal structures of the two salts 2-methyl-1H-imidazol-3-ium nitrate-2-methyl-1H-imidazole (1/1) and 2-methyl-1H-imidazol-3-ium nitrate.

Project description:The title salts, C4H7N2 (+)·NO3 (-)·C4H6N2, (I), and C4H7N2 (+)·NO3 (-), (II), were obtained from solutions containing 2-methyl-imidazole and nitric acid in different concentrations. In the crystal structure of salt (I), one of the -NH H atoms of the imidazole ring shows half-occupancy, hence only every second mol-ecule is in its cationic form. The nitrate anion in this structure lies on a twofold rotation axis. The neutral 2-methyl-imidazole mol-ecule and the 2-methyl-1H-imidazol-3-ium cation inter-act through N-H⋯N hydrogen bonds to form [(C4H6N2)⋯(C4H7N2)(+)] pairs. These pairs are linked with two nitrate anions on both sides through bifurcated N-H⋯(O,O) hydrogen bonds into chains running parallel to [001]. In the crystal structure of salt (II), the C4H7N2 (+) cation and the NO3 (-) anion are both located on a mirror plane, leading to a statistical disorder of the methyl H atoms. The cations and anions again inter-act through bifurcated N-H⋯(O,O) hydrogen bonds, giving rise to the formation of chains consisting of alternating anions and cations parallel to [100].

| S-EPMC4910320 | biostudies-literature

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

Bis(2-ethyl-1H-imidazol-3-ium) tetra-chloridocuprate(II).

Project description:In the crystal structure of the title salt, (C(5)H(9)N(2))(2)[CuCl(4)], the organic cations and the tetrahedral [CuCl(4)] anions are linked into a three-dimensional network by N-H?Cl hydrogen bonds. The two 2-ethyl imidazolium cations in the asymmetric unit differ in the orientation of the ethyl group, with N-C-C-C torsion angles of -170.0?(4) and -87.6?(5)°.

| S-EPMC3050348 | biostudies-literature

2-Thio-ureido-1H-benzimidazol-3-ium chloride monohydrate.

Project description:In the title compound, C8H9N4S(+)·Cl(-)·H2O, the cation is approximately planar, with a dihedral angle of 7.71?(8)° between the mean planes of the benzo-imidazole ring system and the thio-urea unit. In the crystal, cations, anions and water molecules of crystallization are linked by O-H?Cl, N-H?O, N-H?Cl and N-H?S hydrogen bonds into a three-dimensional network. ?-? stacking is observed between the benzene and imidazole rings of neighbouring mol-ecules, the centroid-centroid distance being 3.5774?(11)?Å.

| S-EPMC4011228 | biostudies-literature

(1-Methyl-1H-imidazol-3-ium-2-yl)(phen-yl)phosphinate monohydrate.

Project description:The title compound, C(10)H(11)N(2)O(2)P·H(2)O, contains a tetra-coordinate penta-valent P atom. The phosphinate group plays a predominant role in the cohesion of the crystal structure by forming chains along the b axis via inter-molecular C-H?O hydrogen bonds. These chains are connected by O-H?O and N-H?O hydrogen bonding involving the lattice water.

| S-EPMC3414269 | biostudies-other

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