Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,3-Diamino-pyridinium 3-carb-oxy-4-hy-droxy-benzene-sulfonate monohydrate.

ABSTRACT: In the title hydrated mol-ecular salt, C(5)H(8)N(3) (+)·C(7)H(5)O(6)S(-)·H(2)O, the ion pairs and water mol-ecules are connected by N-H?O, O-H?O and C-H?O hydrogen bonds, thereby forming a three-dimensional network. There is an intra-molecular O-H?O hydrogen bond in the 3-carb-oxy-4-hy-droxy-benzene-sulfonate anion, which generates an S(6) ring motif.

SUBMITTER: Hemamalini M

PROVIDER: S-EPMC3247506 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2,3-Diamino-pyridinium 3-carb-oxy-4-hy-droxy-benzene-sulfonate monohydrate.

Hemamalini Madhukar M Goh Jia Hao JH Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20111029 Pt 11

In the title hydrated mol-ecular salt, C(5)H(8)N(3) (+)·C(7)H(5)O(6)S(-)·H(2)O, the ion pairs and water mol-ecules are connected by N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds, thereby forming a three-dimensional network. There is an intra-molecular O-H⋯O hydrogen bond in the 3-carb-oxy-4-hy-droxy-benzene-sulfonate anion, which generates an S(6) ring motif. ...[more]

PMID: 22220124

Similar Datasets

2-Amino-4-methyl-pyridinium 3-carb-oxy-4-hy-droxy-benzene-sulfonate monohydrate.

Project description:In the crystal structure of the title salt, C(6)H(9)N(2) (+)·C(7)H(5)O(6)S(-)·H(2)O, the water mol-ecule acts as an acceptor of bifurcated N-H?O hydrogen bonds from the pyridinium H atom and one H atom of the 2-amino group, forming an R(2) (1)(6) ring. The 3-carb-oxy-4-hy-droxy-benzene-sulfonate anions self-assemble via O-H?O hydrogen bonds, leading to supra-molecular chains along the a axis. These chains and R(2) (1)(6) motifs are linked via O-H?O, N-H?O and C-H?O hydrogen bonds, forming a layer parallel to the ac plane. There is also an intra-molecular O-H?O hydrogen bond in the 3-carb-oxy-4-hy-droxy-benzene-sulfonate anion, generating an S(6) ring motif.

| S-EPMC3007430 | biostudies-literature

2-Amino-5-methyl-pyridinium 3-carb-oxy-4-hy-droxy-benzene-sulfonate.

Project description:The asymmetric unit of the title salt, C(6)H(9)N(2) (+)·C(7)H(5)O(6)S(-), contains two crystallographically independent 2-amino-5-methylpyridinium cations and two sulfosalicylate anions. In the crystal structure, the sulfonate group of each 3-carb-oxy-4-hy-droxy-benzene-sulfonate anion inter-acts with the corresponding 2-amino-5-methyl-pyridinium cation via a pair of N-H?O hydrogen bonds, forming an R(2) (2)(8) ring motif. The ionic units are linked by N-H?O, O-H?O and C-H?O hydrogen bonds. Furthermore, the crystal structure is stabilized by ?-? inter-actions between the benzene and pyridine rings [centroid-centroid distances = 3.5579?(8) and 3.8309?(8)?Å]. There are also intra-molecular O-H?O hydrogen bonds in the anions, which generate S(6) ring motifs.

| S-EPMC3007532 | biostudies-literature

2-Amino-5-bromo-pyridinium 3-carb-oxy-4-hy-droxy-benzene-sulfonate.

Project description:The asymmetric unit of the title salt, C(5)H(6)BrN(2) (+)·C(7)H(5)O(6)S(-), contains two independent 2-amino-5-bromo-pyridinium cations and two independent 3-carb-oxy-4-hy-droxy-benzene-sulfonate anions. The hy-droxy and carboxyl groups of the anions are involved in intra-molecular O-H⋯O hydrogen bonds, which generate S(6) ring motifs. In the crystal structure, the ions are linked by N-H⋯O and O-H⋯O hydrogen bonds into a two-dimensional network parallel to (110). Adjacent networks are linked via C-H⋯O hydrogen bonds.

| S-EPMC3007841 | biostudies-literature

2-Amino-5-chloro-pyridinium 3-carb-oxy-4-hy-droxy-benzene-sulfonate.

Project description:The asymmetric unit of the title salt, C(5)H(6)ClN(2) (+)·C(7)H(5)O(6)S(-), contains two independent 2-amino-5-chloro-pyridinium cations and two independent 3-carb-oxy-4-hy-droxy-benzene-sulfonate anions. In both anions, the O atoms of the sulfonate group are disordered over two sets of positions, with occupancy ratios of 0.47 (5):0.53 (5) and 0.50 (8):0.50 (8). In each anion, an intra-molecular O-H⋯O hydrogen bond generating an S(6) motif is observed. In the crystal structure, the cations and anions are linked via N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (110). The structure is further stabilized by π-π inter-actions between cations and anions [centroid-centroid distance = 3.5454 (12) Å]. The crystal studied was a non-merohedral twin, with a ratio of the twin components of 0.715 (3):0.285 (3).

| S-EPMC3008044 | biostudies-literature

4-(4-Nitro-benz-yl)pyridinium 3-carb-oxy-4-hy-droxy-benzene-sulfonate.

Project description:In the title salt, C(12)H(11)N(2)O(2) (+)·C(7)H(5)O(6)S(-), the dihedral angle between the benzene and pyridine rings in the 4-(4-nitro-benz-yl)pyridinium cation is 82.7?(2)°. Within the anion there is an intramolecular hydroxy-O-H?O(carboxylic acid) bond. In the crystal, the cation forms a single N(+)-H?O(sulfonate) hydrogen bond with the anion. These cation-anion pairs inter-act through duplex anion carb-oxy-lic acid O-H?O(sulfonate) hydrogen bonds, giving a centrosymmetric cyclic association [graph set R(2) (2)(16)]. The crystals studied were non-merohedrally twinned.

| S-EPMC3569266 | biostudies-literature

Uronium 3-carb-oxy-4-hy-droxy-benzene-sulfonate.

Project description:In the title compound, CH5N2O(+)·C7H5O6S(-), the dihedral angle between the benzene ring and the mean plane of the uronium cation is 76.02?(8)°. The carboxyl group in the anion is twisted by 1.47?(9)° from the benzene ring. In the crystal, the cation is linked to the anion by weak O-H?O and N-H?O hydrogen bonds and ?-? inter-actions [centroid-centroid distance = 3.8859?(8)?Å], forming a three-dimensional network.

| S-EPMC3884371 | biostudies-literature

Glycinium 3-carb-oxy-4-hy-droxy-benzene-sulfonate.

Project description:In the anion of the title salt, C2H6NO2 (+)·C7H5O6S(-), the dihedral angle between the carb-oxy-lic acid group and the benzene ring is 5.02 (12)°. In the crystal, the anions are linked into inversion dimers through pairs of O-H⋯O hydrogen bonds between the carb-oxy-lic acid groups and sulfonate O atoms. A pair of C-H⋯O inter-actions is also observed within each dimer. The anion dimers and the cations are linked into a three-dimensional network by N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds.

| S-EPMC3998566 | biostudies-literature

4-Nitro-anilinium 3-carb-oxy-4-hy-droxy-benzene-sulfonate monohydrate.

Project description:In the title hydrated salt, C6H7N2O2 (+)·C7H5O6S(-)·H2O, the benzene ring of the cation makes a dihedral angle of 1.32?(19)° with the attached nitro group. In the anion, an intra-molecular O-H?O hydrogen bond with an S(6) ring motif is formed between the carb-oxyl and hy-droxy groups; the dihedral angle between the carb-oxyl group and the benzene ring is 8.76?(8)°. The crystal structure exhibits inter-molecular N-H?O, O-H?O, C-H?O, and ?-? [centroid-centroid distances = 3.6634?(9) and 3.7426?(9)?Å] inter-actions to form a three-dimensional network.

| S-EPMC3884284 | biostudies-other

2,3-Diamino-pyridinium 2-hy-droxy-benzoate.

Project description:In the title mol-ecular salt, C(5)H(8)N(3) (+)·C(7)H(5)O(3) (-), the 2,3-diamino-pyridinium cation is essentially planar, with a maximum deviation of 0.006?(2)?Å. In the crystal, adjacent cations and anions are linked by pairs of N-H?O hydrogen bonds, generating R(2) (2)(8) loops. These dimers are linked by further N-H?O hydrogen bonds and C-H?O inter-actions to form sheets lying parallel to (001). A typical intra-molecular O-H?O hydrogen bond is also observed in the salicylate (2-hy-droxy-benzoate) anion, which generates an S(6) ring. The crystal structure also features ?-? stacking inter-actions between the pyridinium rings of the cations, with a centroid-centroid distance of 3.5896?(15)?Å.

| S-EPMC3247505 | biostudies-literature

Hexaaqua-magnesium bis-(3-carb-oxy-4-hy-droxy-benzene-sulfonate) dihydrate.

Project description:In the crystal structure of the title compound, [Mg(H(2)O)(6)](C(7)H(5)O(6)S)(2)·2H(2)O, the octa-hedral complex cation lies on an inversion centre and is hydrogen bonded through the coordinated water molecules to the substituted benzene-sulfonate monoanions and the water mol-ecules of solvation. These inter-actions together with a carb-oxy-lic acid O-H?O(sulfonate) association give a three-dimensional structure.

| S-EPMC3200685 | 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