Browse
Submit Data
Databases
API
Help

Dataset Information

30 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Jiang XR

PROVIDER: S-EPMC3011421 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Jiang Xian-Rong XR Wang Xiao-Juan XJ Feng Yun-Long YL

Acta crystallographica. Section E, Structure reports online 20101127 Pt 12

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 consolidat ...[more]

PMID: 21589586

Similar Datasets

4,4'-Bipyridine-pyridine-3,5-dicarb-oxy-lic acid (3/4).

Project description:In the title compound, 3C(10)H(8)N(2)·4C(7)H(5)NO(4), the asymmetric unit contains two mol-ecules of pyridine-3,5-dicarb-oxy-lic acid and one mol-ecule of 4,4'-bipyridine in general positions together with one mol-ecule of 4,4'-bipyridine lying across a centre of inversion, thus giving a 4:3 molar ratio of pyridine-3,5-dicarb-oxy-lic acid to 4,4'-bipyridine. The dihedral angle between the bipyridine rings on general positions is 21.2?(2)°. These mol-ecular units are linked by O-H?N hydrogen bonds forming an extended two-dimensional framework in the crystal.

| S-EPMC3213482 | biostudies-literature

4,4'-Bipyridine-cyclo-hexane-1,2,4,5-tetra-carb-oxy-lic acid (1/1).

Project description:In the title 1:1 adduct, C(10)H(8)N(2)·C(10)H(12)O(8), the dihedral angle between the pyridine rings in the 4,4-bipyridine molecule is 8.33 (13)°. In the crystal, the cyclo-hexane-1,2,4,5-tetra-carb-oxy-lic acid mol-ecules inter-act with each other through inter-molecular O-H⋯O hydrogen bonds, forming an infinite chain along the a axis, which is further linked perpendicularly by O-H⋯N hydrogen bonds involving bipyridine, resulting in a supra-molecular corrugated sheet parallel to the (110) plane.

| S-EPMC3009091 | biostudies-literature

2-(4-Methyl-phen-yl)quinoline-4-carb-oxy-lic acid.

Project description:In the title compound, C(17)H(13)NO(2), the dihedral angle between the plane of the carb-oxy group and the quinoline mean plane is 45.05 (13)°, and that between the toluene ring mean plane and the quinoline mean plane is 25.29 (7)°. In the crystal, molecules are linked via O-H⋯.N hydrogen bonds, forming chains propagating along the b-axis direction. These chain are linked via C-H⋯O interactions, forming two-dimensional networks lying parallel to the ab plane.

| S-EPMC3470244 | biostudies-literature

3-Carb-oxy-methyl-1H-indole-4-carb-oxy-lic acid.

Project description:In the title compound, C(11)H(9)NO(4), the carboxyl group bonded to the six-membered ring lies close to the plane of the 1H-indole ring system [dihedral angle = 13.13?(9)°], whereas the carb-oxy-lic acid group linked to the five-membered ring by a methyl-ene bridge is close to perpendicular [78.85?(9)°]. In the crystal, O-H?O and N-H?O hydrogen bonds link the mol-ecules, generating (110) sheets.

| S-EPMC3254489 | biostudies-literature

5-Methyl-1,2-oxazole-3-carb-oxy-lic acid.

Project description:In the crystal structure of the title compound, C(5)H(5)NO(3), all the non-H atoms are approximately coplanar: the carb-oxy O atoms deviating by 0.013?(2) and -0.075?(2)?Å from the isoxazole ring plane. In the crystal, the molecules form inversion dimers linked by pairs of O-H?O hydrogen bonds and the dimers stack via ?-? inter-actions [centroid-centroid distance = 3.234?(2)?Å].

| S-EPMC3201508 | biostudies-literature

2,2'-Bipyridine-cyclo-pentane-1,2,3,4-tetra-carb-oxy-lic acid (1/1).

Project description:The asymmetric unit of the title compound, C(10)H(8)N(2)·C(9)H(10)O(8), contains a half-molecule of 2,2'-bipyridine and a half-molecule of 1,2,3,4-cyclopentanetetracarboxylic acid, both components being completed by crystallographic inversion symmetry. In the crystal, the mol-ecules are assembled into chains extending along [010] by O-H?N hydrogen bonds; adjacent chains are linked by O-H?O hydrogen bonds into a three-dimensional network.

| S-EPMC3212331 | biostudies-literature

Crystal structures of 4-meth-oxy-benzoic acid-1,3-bis-(pyridin-4-yl)propane (2/1) and biphenyl-4,4'-di-carb-oxy-lic acid-4-meth-oxy-pyridine (1/2).

Project description:The crystal structures of two hydrogen-bonded compounds, namely 4-meth-oxy-benzoic acid-1,3-bis-(pyridin-4-yl)propane (2/1), C13H14.59N2·C8H7.67O3·C8H7.74O3, (I), and biphenyl-4,4'-di-carb-oxy-lic acid-4-meth-oxy-pyridine (1/2), C14H9.43O4·C6H7.32NO·C6H7.25NO, (II), have been determined at 93 K. In (I), the asymmetric unit consists of two crystallographically independent 4-meth-oxy-benzoic acid mol-ecules and one 1,3-bis-(pyridin-4-yl)propane mol-ecule. The asymmetric unit of (II) comprises one biphenyl-4,4'-di-carb-oxy-lic acid mol-ecule and two independent 4-meth-oxy-pyridine mol-ecules. In each crystal, the acid and base mol-ecules are linked by short O-H⋯N/N-H⋯O hydrogen bonds, in which H atoms are disordered over the acid O-atom and base N-atom sites, forming a linear hydrogen-bonded 2:1 or 1:2 unit of the acid and the base. The 2:1 units of (I) are linked via C-H⋯π, π-π and C-H⋯O inter-actions into a tape structure along [101], while the 1:2 units of (II) form a double-chain structure along [-101] through π-π and C-H⋯O inter-actions.

| S-EPMC5598847 | biostudies-literature

5-Methyl-3-phenyl-isoxazole-4-carb-oxy-lic acid.

Project description:In the title compound, C11H9NO3, the phenyl and isoxazole rings form a dihedral angle of 56.64 (8)°. The carb-oxy group is almost in the same plane as the isoxazole ring with a C-C-C-O torsion angle of -3.3 (2)°. In the crystal, pairs of O-H⋯O hydrogen bonds link the mol-ecules into head-to-head dimers. C-H⋯N hydrogen bonds and π-π stacking inter-actions between phenyl rings [centroid-centroid distance = 3.9614 (17)Å] link the dimers into a three-dimensional network.

| S-EPMC3685054 | biostudies-literature

1-(tert-But-oxy-carbon-yl)piperidine-4-carb-oxy-lic acid.

Project description:In the title compound, C(11)H(19)NO(4), the piperidine ring adopts a chair conformation. In the crystal, mol-ecules are linked by inter-molecular O-H⋯O and C-H⋯O hydrogen bonds, forming a layer parallel to the bc plane.

| S-EPMC3200981 | biostudies-literature

Biphenyl-2,2',4,4'-tetra-carb-oxy-lic acid monohydrate.

Project description:In the title compound, C(16)H(10)O(8)·H(2)O, the dihedral angle between the two benzene rings is 71.63?(5)°. In the crystal structure, pairs of inversion-related mol-ecules are stacked [mean inter-planar spacing = 3.5195?(18)?Å], and O-H?O and C-H?O hydrogen bonds create a three-dimensional network.

| S-EPMC2983381 | 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