Browse
Submit Data
Databases
API
Help

Dataset Information

31 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(Carboxy-methyl-sulfan-yl)pyridine-3-carboxylic acid monohydrate.

ABSTRACT: The title compound, C(8)H(7)NO(4)S·H(2)O, was obtained by reaction of 2-mercaptopyridine-3-carboxylic acid with chloro-acetic acid. In the mol-ecular structure, the dihedral angle between the two least-squares planes defined by the pyridine ring and the carb-oxy group is 8.32?(9)°. The carboxy-methyl-sulfanyl group makes a torsion angle of 82.64?(12)° with the pyridine ring. An intra-molecular O-H?N hydrogen bond between the acidic function of the carboxy-methyl-sulfanyl group and the pyridine N atom stabilizes the conformation, whereas inter-molecular O-H?O hydrogen bonding with the uncoordinated water mol-ecules is responsible for packing of the structure, leading to chains propagating in [001].

SUBMITTER: Wang XJ

PROVIDER: S-EPMC2979580 | biostudies-literature | 2010 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-(Carboxy-methyl-sulfan-yl)pyridine-3-carboxylic acid monohydrate.

Wang Xiao-Juan XJ Feng Yun-Long YL

Acta crystallographica. Section E, Structure reports online 20100508 Pt 6

The title compound, C(8)H(7)NO(4)S·H(2)O, was obtained by reaction of 2-mercaptopyridine-3-carboxylic acid with chloro-acetic acid. In the mol-ecular structure, the dihedral angle between the two least-squares planes defined by the pyridine ring and the carb-oxy group is 8.32 (9)°. The carboxy-methyl-sulfanyl group makes a torsion angle of 82.64 (12)° with the pyridine ring. An intra-molecular O-H⋯N hydrogen bond between the acidic function of the carboxy-methyl-sulfanyl group and the pyridine N ...[more]

PMID: 21579395

Similar Datasets

2-(Phenyl-sulfan-yl)pyridine-3-carboxylic acid.

Project description:The title compound, C(12)H(9)NO(2)S, belongs to the nitro-gen-containing group of heterocyclic organic compounds and crystallized with two mol-ecules per asymmetric unit. In the crystal, both molecules form inversion dimers linked by pairs of O-H-O hydrogen bonds. Weak symmetry-related C-H-O inter-actions link the carboxyl dimers along b axis. The dihedral angle between the two aromatic rings in the two mol-ecules are 55.75?(14) and 58.33?(13)°.

| S-EPMC2971425 | biostudies-literature

2-[(2-Carboxy-phen-yl)sulfan-yl]acetic acid.

Project description:The title compound, C(9)H(8)O(4)S, affords a zigzig chain in the crystal structure by inter-molecular O-H?O hydrogen bonds. The molecular geometry suggests that extensive but not uniform ?-electron delocalization is present in the benzene ring and extends over the exocyclic C-S and C-C bonds.

| S-EPMC2970427 | biostudies-literature

5-Methyl-1-(3-nitro-benz-yl)-1H-1,2,3-triazole-4-carboxylic acid monohydrate.

Project description:The title compound, C(11)H(10)N(4)O(4)·H(2)O, was synthesized from 1-azido-methyl-3-nitro-benzene and ethyl acetyl-acetate. Single-crystal X-ray analysis reveals that the dihedral angle between the triazole and benzene ring planes is 84.80 (2)°. The packing of the mol-ecules is stabilized by strong O-H⋯O hydrogen bonds involving the solvent water mol-ecules as donors and acceptors. The resulting layers are arranged into a three-dimensional framework via weak C-H⋯O inter-actions.

| S-EPMC2959515 | biostudies-literature

4,4'-Bipyridine-2-(carb-oxy-methyl-sulfan-yl)pyridine-3-carb-oxy-lic acid (1/1).

Project description:In the title co-crystal, C(10)H(8)N(2)·C(8)H(7)NO(4)S, the formate group is coplanar with the pyridyl ring of the acid [dihedral angle = 6.2?(7)°], while the carb-oxy-methyl-sulfanyl group makes a C-S-C-C torsion angle of 70.2?(1)° with the pyridine ring. The dihedral angle between the pyridyl rings of the 4,4'-bipyridine mol-ecule is 27.4?(1)°. The acid and the 4,4'-bipyridine mol-ecules are involved in hydrogen bonding via carb-oxy-lic O and pyridyl N atoms. The structure is further consolidated by inter-molecular C-H?O hydrogen bonds, generating a three-dimensional network.

| S-EPMC3011421 | biostudies-literature

2-{[3-Methyl-4-(2,2,2-trifluoro-eth-oxy)pyridin-2-yl]methyl-sulfan-yl}-1H-benzimidazole monohydrate.

Project description:The asymmetric unit of the title compound, C(16)H(14)F(3)N(3)OS·H(2)O, contains two independent mol-ecules (A and B) and two water mol-ecules, one of which is disordered over two positions in a 0.790 (8):0.210 (8) ratio. The mol-ecular conformations are close, the benzimidazole mean plane and pyridine ring forming dihedral angles of 1.8 (3) and 0.1 (2)° in mol-ecules A and B, respectively. The water mol-ecules are involved in formation of two independent hydrogen-bonded chains via N-H⋯O and O-H⋯N hydrogen bonds. Chains propagating along the a axis are formed by mol-ecule A and one independent water mol-ecule, while chains propagating along the b axis are formed by mol-ecule B and the other independent water mol-ecule. The crystal packing exhibits π-π inter-actions, as indicated by short distances of 3.607 (3) and 3.701 (3) Å between the centroids of the imidazole and pyridine rings of neighbouring mol-ecules.

| S-EPMC3051707 | biostudies-literature

(E)-N'-[4-(Methyl-sulfan-yl)benzyl-idene]furan-2-carbohydrazide monohydrate.

Project description:In the title compound, C(13)H(12)N(2)O(2)S·H(2)O, the dihedral angle between the aromatic rings is 35.34?(19)° and an intra-molecular N-H?O hydrogen bond generates an S(5) ring. In the crystal, mol-ecules are linked by N-H?O and O-H?O hydrogen bonds, generating (001) sheets.

| S-EPMC3007322 | biostudies-literature

2-({1-[2-(Methyl-sulfan-yl)phen-yl]-1H-tetra-zol-5-yl}sulfan-yl)acetic acid.

Project description:In the title compound, C10H10N4O2S2, the tetra-zole and benzene rings are almost normal to one another, with a dihedral angle between their planes of 84.33?(9)°. In the crystal, mol-ecules are linked via pairs of bifurcated O-H?(N,N) hydrogen bonds, forming inversion dimers with graph-set motif R 4 (4)(12). The dimers are linked by significant ?-? inter-actions involving inversion-related tetra-zole rings and inversion-related benzene rings, with centroid-centroid distances of 3.7376?(14) and 3.8444?(15)?Å, respectively.

| S-EPMC3648285 | biostudies-literature

2-[3-Cyano-4-(2-methyl-prop-oxy)phen-yl]-4-methyl-thia-zole-5-carboxylic acid pyridine solvate.

Project description:In the title compound, C(16)H(16)N(2)O(3)S·C(5)H(5)N, the benzene and thia-zole rings of the Febuxostat [2-(3-cyano-4-isobut-yloxy)phenyl-4-methyl-5-thia-zolecarboxylic acid] mol-ecule are almost coplanar [dihedral angle = 2.4?(1)°]. The carboxyl group is coplanar with the thia-zole ring [O-C-C-C and O-C-C-S torsion angles of -0.7?(4) and 0.6?(3)°, respectively]. The pyridine mol-ecule of crystallization is linked to the Febuxostat mol-ecule through an O-H?N hydrogen bond. A weak ?-? stacking inter-action is observed between the benzene ring of the Febuxostat mol-ecule and pyridine mol-ecule, with a centroid-centroid distance of 3.7530?(18)?Å.

| S-EPMC2971045 | biostudies-literature

1-Methyl-4-({5-[(4-methyl-phen-yl)sulfan-yl]pent-yl}sulfan-yl)benzene.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(19)H(24)S(2). In both mol-ecules, the aliphatic segment of the ligand is in an all-trans conformation: the -S-(CH(2))(5)-S-bridging chain is almost planar (r.m.s. deviation for all non-H atoms = 0.0393 and 0.0796?Å in the two mol-ecules) and maximally extended. Their mean planes form dihedral angles of 4.08?(6)/20.47?(6) and 2.22?(6)/58.19?(6)° with the aromatic rings in the two mol-ecules. The crystal packing is purely governed by weak inter-molecular forces.

| S-EPMC2972162 | biostudies-literature

Aqua-bis-[4-(methyl-sulfan-yl)benzoato-κO]bis-(pyridine-κN)copper(II).

Project description:In the title mol-ecule, [Cu(C(8)H(7)O(2)S)(2)(C(5)H(5)N)(2)(H(2)O)], the Cu(II) ion is penta-coordinated in a distorted square-pyramidal geometry by two O atoms of two 4-(methyl-sulfan-yl)benzoate anions and two N atoms of two pyridine ligands and a water O atom situated at the apical site. In the crystal structure, O-H⋯O hydrogen bonds link mol-ecules into chains along the b axis.

| S-EPMC2983350 | 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