Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Sivakumar PK

PROVIDER: S-EPMC3884284 | biostudies-other | 2013 Oct

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

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

Sivakumar P K PK Kumar M Krishna MK Chakkaravarthi G G Kumar R Mohan RM Kanagadurai R R

Acta crystallographica. Section E, Structure reports online 20131005 Pt 11

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 π-π [centroid-centroid distances = 3.6634 (9) and 3.7426 (9) ...[more]

PMID: 24454060

Similar Datasets

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

Project description: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.

| S-EPMC3247506 | biostudies-literature

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

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-(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

4-(2-Hydroxy-ethyl)anilinium 3-carb-oxy-4-hydroxy-benzene-sulfonate monohydrate.

Project description:In the structure of the title compound, C(8)H(12)NO(+)·C(7)H(5)O(6)S(-)·H(2)O, isolated from the reaction of 2-(4-amino-phen-yl)ethanol with 5-sulfosalicylic acid, the cations form head-to-tail hydrogen-bonded chains through C(1) (1)(9) anilinium N(+)-H⋯O(hydrox-yl) inter-actions while the anions also form parallel but C(1) (1)(8)-linked chains through carboxylic acid O-H⋯O(sulfonate) inter-actions. These chains inter-associate through a number of N(+)-H⋯O and O-H⋯O bridging inter-actions, giving a two-dimensional array in the ab plane.

| S-EPMC2971952 | 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

4-Methyl-anilinium 4-hy-droxy-benzene-sulfonate.

Project description:In the crystal of the title molecular salt, C7H10N(+)·C6H5O4S(-), the benzene-sulfonate units are linked through phenol-sulfonate O-H?O hydrogen bonds, forming chains along the c-axis direction. These chains are linked via N-H?O hydrogen bonds involving two of the three H atoms of the ammonium group of the 4-methyl-anilium cation, giving rise to two-dimensional networks parallel to the bc plane which are further connected through an additional N-H?O inter-action in which the third ammonium H atom is involved, generating a three-dimensional network.

| S-EPMC3648257 | biostudies-literature

4-Hy-droxy-anilinium 2-carb-oxy-acetate.

Project description:In the title compound, C(6)H(8)NO(+)·C(3)H(3)O(4) (-), the amino N atom is protonated, and one of the carboxyl groups is deprotonated to maintain the charge balance. In the crystal, classical N-H?O and O-H?O hydrogen bonds connect the ions into a two-dimensional network parallel to the ac plane. In addition, the structure is further stabilized by C-H?O and ?-? inter-actions [centroid-centroid distance = 4.115?(2)?Å].

| S-EPMC3379490 | 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 ?-? 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

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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