Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-Chloro-1H-indole-3-carb-oxy-lic acid.

ABSTRACT: In the title compound, C(9)H(6)ClNO(2), the carboxyl group is twisted from the indole ring system by 9.00?(8)°. In the crystal, inversion dimers linked by pairs of O-H?O hydrogen bonds generate R(2) (2)(8) loops and N-H?O hydrogen bonds link the dimers into (001) sheets. Aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.7185?(12)?A °] are also observed.

SUBMITTER: Han XL

PROVIDER: S-EPMC3254488 | biostudies-literature | 2012 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-Chloro-1H-indole-3-carb-oxy-lic acid.

Han Xue-Lian XL Luo Yang-Hui YH

Acta crystallographica. Section E, Structure reports online 20111217 Pt 1

In the title compound, C(9)H(6)ClNO(2), the carboxyl group is twisted from the indole ring system by 9.00 (8)°. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R(2) (2)(8) loops and N-H⋯O hydrogen bonds link the dimers into (001) sheets. Aromatic π-π stacking inter-actions [centroid-centroid distance = 3.7185 (12) A °] are also observed. ...[more]

PMID: 22259431

Similar Datasets

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-Fluoro-1H-indole-3-carb-oxy-lic acid.

Project description:In the title compound, C(9)H(6)FNO(2), the carboxyl group is twisted slightly away from the indole-ring plane [dihedral angle = 7.39?(10)°]. In the crystal, carboxyl inversion dimers linked by pairs of O-H?O hydrogen bonds generate R(2) (2)(8) loops and N-H?O hydrogen bonds connect the dimers into (10[Formula: see text]) sheets.

| S-EPMC3254525 | biostudies-literature

6-Bromo-1H-indole-3-carb-oxy-lic acid.

Project description:In the title mol-ecule, C(9)H(6)BrNO(2), the dihedral angle between the -COOH group and the ring system is 6 (4)°. In the crystal, pairs of O-H⋯O hydrogen bonds link the mol-ecules into inversion dimers and these dimers are connected via N-H⋯O hydrogen bonds to form layers parallel to the (-101) plane.

| S-EPMC3343983 | biostudies-literature

6-Fluoro-1H-indole-3-carb-oxy-lic acid.

Project description:In the title compound, C(9)H(6)FNO(2), all the non-H atoms are approximately coplanar, the carb-oxy O atoms deviating by 0.0809 and -0.1279 Å from the indole plane. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into dimers which are linked via N-H⋯O hydrogen bonds and π-π inter-actions [centroid-centroid distance = 3.680 (2) Å].

| S-EPMC3344675 | biostudies-literature

(1H-Benzimidazole-5-carb-oxy-lic acid-κN)(1H-benzimidazole-6-carb-oxy-lic acid-κN)silver(I) perchlorate.

Project description:The reaction of 1H-benzimidazole-5-carb-oxy-lic acid with silver nitrate in the presence of perchloric acid under hydro-thermal conditions yielded the title complex, [Ag(C(8)H(6)N(2)O(2))(2)]ClO(4), which comprises of an [Ag(C(8)H(6)N(2)O(2))(2)] mononuclear cation and a perchlorate anion. The Ag(I) ion is coordinated by two N atoms from two different neutral 1H-benzimidazole-5-carb-oxy-lic acid ligands with an N-Ag-N bond angle of 163.21 (14)°, forming an [Ag(C(8)H(6)N(2)O(2))(2)] mononuclear cation. Although both ligands in the mononuclear cation are monodentate with one N atom coordinated to the metal ion, they are different: one is N(3) coordinated to the Ag (I) ion and the N(1) atom protonated, the other with the N(1) coordinated to the Ag (I) ion and the N(3) atom protonated (and thus formally a 1H-benzimidazole-6-carb-oxy-lic acid rather than a 1H-benzimidazole-5-carb-oxy-lic acid ligand). The planes of the two planar ligands are roughly perpendicular, making a dihedral angle of 84.97 (2)°. The packing of the ions is stablized by extensive O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds, and by remote Ag⋯O inter-actions [3.002 (3), 3.581 (5) and 3.674 (5) Å].

| S-EPMC3099977 | biostudies-literature

4-Bromo-1H-pyrrole-2-carb-oxy-lic acid.

Project description:In the title compound, C(5)H(4)BrNO(2), the non-H atoms of the pyrrole ring and the Br atom are approximately coplanar, with an r.m.s. deviation from the best fit plane of 0.025 (6) Å;. The dihedral angle between the plane of the carb-oxy group and this plane is 14.1 (2)°. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules together, forming corrugated sheets parallel to the bc plane.

| S-EPMC3435710 | biostudies-literature

1-Benzyl-5-methyl-1H-1,2,3-triazole-4-carb-oxy-lic acid.

Project description:In the title mol-ecule, C(11)H(11)N(3)O(2), the dihedral angle between the benzene and triazole rings is 76.47?(10)°. The crystal structure exhibits inter-molecular O-H?N hydrogen bonds, which lead to the formation of helical chains along [001].

| S-EPMC3275011 | biostudies-literature

Pyrimidine-4-carb-oxy-lic acid.

Project description:The crystal structure of the title compound, C5H4N2O2, is built of acid mol-ecules located on a mirror plane. They form sheets stacked along the b-axis direction. The mol-ecules inter-act via O-H⋯N hydrogen bonds, forming [001] chains, and weak van der Waals inter-actions.

| S-EPMC3685042 | biostudies-literature

1-Cyclo-hexyl-5-(4-meth-oxy-phen-yl)-1H-pyrazole-4-carb-oxy-lic acid.

Project description:In the title compound, C(17)H(20)N(2)O(3), the meth-oxy-phenyl unit is disordered over two sets of sites in a 0.715 (4):0.285 (4) ratio. The pyrazole ring forms dihedral angles of 55.88 (16) and 72.6 (4)° with the benzene rings of its major and minor components, respectively. The cyclo-hexane ring adopts a chair conformation and its C-N bond is in an equatorial orientation. In the crystal, mol-ecules are linked into inversion dimers by pairs of O-H⋯O hydrogen bonds, generating R(2) (2)(8) loops.

| S-EPMC3239134 | biostudies-literature

Bis(5-methyl-1-phenyl-1H-1,2,3-triazole-4-carb-oxy-lic acid) monohydrate.

Project description:The crystal structure of the title compound, 2C(10)H(9)N(3)O(2)·H(2)O, synthesized from azido-benzene and ethyl acetyl-acetate, is stabilized by O-H?O and O-H?N hydrogen bonds.

| S-EPMC3007252 | 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