Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1H-Pyrazol-2-ium hydrogen oxalate.

ABSTRACT: In the title compound, C(3)H(5)N(2) (+)·C(2)HO(4) (-), the anions form centrosymmetric dimers through cyclic O-H?O hydrogen-bonding associations [graph set R(2) (2)(10)]. These dimers are then linked through a cyclic R(4) (2)(10) N-H?O hydrogen-bonding association involving two cations and the carboxyl O-atom acceptors of separate anions, giving chain structures extending across the (111) plane.

SUBMITTER: Yu CH

PROVIDER: S-EPMC3379467 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1H-Pyrazol-2-ium hydrogen oxalate.

Yu Chun-Hua CH Zhu Run-Qiang RQ

Acta crystallographica. Section E, Structure reports online 20120526 Pt 6

In the title compound, C(3)H(5)N(2) (+)·C(2)HO(4) (-), the anions form centrosymmetric dimers through cyclic O-H⋯O hydrogen-bonding associations [graph set R(2) (2)(10)]. These dimers are then linked through a cyclic R(4) (2)(10) N-H⋯O hydrogen-bonding association involving two cations and the carboxyl O-atom acceptors of separate anions, giving chain structures extending across the (111) plane. ...[more]

PMID: 22719665

Similar Datasets

2-Phenyl-1H-imidazol-3-ium hydrogen oxalate.

Project description:In the title mol-ecular salt, C(9)H(9)N(2) (+)·C(2)HO(4) (-), the dihedral angle between the aromatic rings of the cation is 17.5?(3)° and the dihedral angle between the -CO(2)H and -CO(2) groups of the anion is 38.6?(2)°. In the crystal, the components inter-act by way of O-H?O and N-H?O hydrogen bonds.

| S-EPMC3151754 | biostudies-literature

5-Amino-1H-pyrazol-2-ium hydrogen succinate.

Project description:In the cation of the title salt, C3H6N3 (+)·C4H5O4 (-), the protonated pyrazolium ring is planar (r.m.s. deviation = 0.012 Å). An intra-molecular C-H⋯O hydrogen bond occurs in the anion. In the crystal, N-H⋯O hydrogen bonds and a weak C-H⋯O inter-action between the cations and anions form two sets of R 2 (2)(8) graph-set ring motifs. Inter-molecular O-H⋯O hydrogen bonds between these lead to a criss-cross pattern along the b axis. In addition to the classical hydrogen bonds, a weak C-H⋯π(pyrazolium) inter-action is observed and contributes to crystal packing. All of these inter-actions link the mol-ecules into a two-dimensional supra-molecular framework parallel to (10-1).

| S-EPMC3998361 | biostudies-literature

5-Amino-1H-1,2,4-triazol-4-ium hydrogen oxalate.

Project description:In the title salt, C2H5N4 (+)·C2HO4 (-), the hydrogen oxalate anions form corrugated chains parallel to the c axis, linked by inter-molecular O-H?O hydrogen bonds. The 5-amino-1H-1,2,4-triazol-4-ium cations are connected into centrosymmetric clusters via weak C-H?N hydrogen bonds forming nine-membered rings with an R 3 (3)(9) motif. These clusters are inter-connected via anions through N-H?O hydrogen bonds, building a three-dimensional network.

| S-EPMC3793774 | biostudies-literature

Crystal structure of 2-methyl-1H-imidazol-3-ium hydrogen oxalate dihydrate.

Project description:Single crystals of the title mol-ecular salt, C4H7N2 (+)·HC2O4 (-)·2H2O, were isolated from the reaction of 2-methyl-1H-imidazole and oxalic acid in a 1:1 molar ratio in water. In the crystal, the cations and anions are positioned alternately along an infinite [010] ribbon and linked together through bifurcated N-H?(O,O) hydrogen bonds. The water mol-ecules of crystallization link the chains into (10-1) bilayers, with the methyl groups of the cations organized in an isotactic manner.

| S-EPMC4971852 | biostudies-other

3-Amino-1H-pyrazol-2-ium tri-fluoro-acetate.

Project description:The asymmetric unit of the title salt, C3H6N3 (+)·C2F3O2 (-), contains two independent 3-amino-pyrazolium cations and two independent tri-fluoro-acetate anions. The F atoms of both anions were refined as disordered over two sets of sites, with common occupancy ratios of 0.639?(12):0.361?(12). In the crystal, the cations and anions are linked via N-H?O hydrogen bonds, forming chains along [100] and [010].

| S-EPMC3884487 | biostudies-literature

Bis{4-[(3,5-dimethyl-1H-pyrazol-4-yl)selan-yl]-3,5-dimethyl-1H-pyrazol-2-ium} chloride monohydrate.

Project description:In the title compound, 2C(10)H(15)N(4)Se(+)·Cl(-)·OH(-), a singly protonated mol-ecule of the organic selenide participates in hydrogen bonding with neighboring mol-ecules, forming zigzag chains along [001]. The molecule adapts a cis bridging mode with a C-Se-C angle of 102.13 (15)°. π-π stacking inter-actions are observed between the closest pyrazole rings of neighboring chains [centroid-centroid distance = 3.888 (1) Å] and hydrogen bonding occurs through bridging chloride anions and hydroxide groups. Additionally, O-H⋯Cl hydrogen bonds are formed.

| S-EPMC3393332 | biostudies-literature

2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate.

Project description:The title compound, C(4)H(8)N(5) (+)·C(2)HO(4) (-), was obtained from the reaction of oxalic acid and 2,4-diamino-6-methyl-1,3,5-triazine. The protonated triazine ring is essentially planar with a maximum deviation of 0.035?(1)?Å, but the hydrogen oxalate anion is less planar, with a maximum deviation of 0.131?(1)?Å for both carbonyl O atoms. In the crystal, the ions are linked by inter-molecular N-H?O, N-H?N, O-H?O and C-H?O hydrogen bonds, forming a three-dimensional network. Weak ?-? [centroid-centroid distance = 3.763?Å] and C-O?? inter-actions [O?centroid = 3.5300?(16)?Å, C-O?centroid = 132.19?(10)°] are also present.

| S-EPMC3344586 | biostudies-literature

3-Ethyl-4-methyl-1H-pyrazol-2-ium-5-olate.

Project description:The title compound, C(6)H(10)N(2)O, is a zwitterionic pyrazole derivative. The crystal packing is predominantly governed by a three-center iminium-amine N(+)-H?O(-)?H-N inter-action, leading to an undulating sheet-like structure lying parallel to (100).

| S-EPMC3213569 | biostudies-literature

2-Methyl-1H-benzimidazol-3-ium hydrogen phthalate.

Project description:The asymmetric unit of the title compound, C(8)H(9)N(2) (+)·C(8)H(5)O(4) (-), contains two independent ion pairs. In each 2-methyl-1H-benzimidazolium ion, an intra-molecular O-H?O bond forms an S(7) graph-set motif. In the crystal, the components are linked by N-H?O hydrogen bonds, forming chains along [210]. Further stabilization is provided by weak C-H?O hydrogen bonds.

| S-EPMC3201444 | biostudies-literature

2-Trifluoro-methyl-1H-benzimidazol-3-ium hydrogen sulfate.

Project description:In the crystal of the title mol-ecular salt, C(8)H(6)F(3)N(2) (+)·HSO(4) (-), cation-to-anion N-H⋯O hydrogen bonds generate [100] chains. Anion-to-anion O-H⋯O hydrogen bonds generate [001] helices and cross-link the chains into a three-dimensional network.

| S-EPMC3239099 | 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