Browse
Submit Data
Databases
API
Help

Dataset Information

29 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Lin JR

PROVIDER: S-EPMC3007252 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Lin Jin Rui JR

Acta crystallographica. Section E, Structure reports online 20100710 Pt 8

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. ...[more]

PMID: 21588288

Similar Datasets

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

Crystal structure of 1-anilino-5-methyl-1<i>H</i>-1,2,3-triazole-4-carb-oxy-lic acid monohydrate.

Project description:In the mol-ecular structure of the title compound, C10H10N4O2·H2O, the angle between the triazole and arene rings is 87.39 (5)°. The water of crystallization connects the mol-ecules in the crystal packing. The crystal structure exhibits N-H⋯O, O-H⋯O and O-H⋯N inter-actions, resulting in the formation of a three-dimensional framework. The inter-molecular inter-actions were identified and qu-anti-fied using Hirshfeld surface analysis.

| S-EPMC6658979 | 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

Di-?-aqua-bis-[aqua-(5-carboxyl-ato-1H-1,2,3-triazole-4-carb-oxy-lic acid-?(2) N (3),O (4))lithium].

Project description:The crystal structure of the title compound, [Li2(C4H2N3O4)2(H2O)4], contains centrosymmetric dinuclear mol-ecules in which two Li(I) ions are bridged by two water O atoms. The metal ion is coordinated by one N,O-bidentate ligand and three water O atoms (one of them is symmetry generated), with one of the bridging water O atoms in the apical position of a distorted square pyramid. The carboxyl-ate group that participates in coordination to the metal ion remains protonated; the other is deprotonated and coordination inactive. An intra-molecular O-H?O hydrogen bond between carboxyl-ate groups is observed. In the crystal, dimers are linked by O-H?O, O-H?N and N-H?O hydrogen bonds, generating a three-dimensional network.

| S-EPMC3884415 | biostudies-literature

3-Methyl-quinoxaline-2-carb-oxy-lic acid 4-oxide monohydrate.

Project description:In the crystal structure of the title compound, C(10)H(8)N(2)O(3)·H(2)O, mol-ecules are linked via inter-molecular O-H?O and O-H?N hydrogen bonds into a two-dimensional network.

| S-EPMC3006778 | 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 ?-? 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-Benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid monohydrate.

Project description:In the title compound, C(11)H(11)N(3)O(2)·H(2)O, the planes of the triazole and phenyl rings are almost perpendicular to each other [dihedral angle 89.5?(3)°]. The crystal packing is stabilized by strong inter-molecular O-H?O and O-H?N hydrogen bonds involving the water mol-ecule as both donor and acceptor.

| S-EPMC2969608 | 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

Ethane-1,2-diaminium bis-(4-carb-oxy-2-propyl-1H-imidazole-5-carb-oxy-ate) monohydrate.

Project description:In the title hydrated molecular salt, C(2)H(10)N(2) (2+)·2C(8)H(9)N(2)O(4) (-)·H(2)O, an intra-molecular O-H?O hydrogen bond occurs in the anion, forming an S(7) ring. The -CO(2) and -CO(2)H groups make dihedral angles of 3.2?(2) and 2.0?(3)°, respectively, with the five-membered ring. In the crystal, N-H?O, N-H?N and O-H?O hydrogen bonds lead to the formation of a three-dimensional supra-molecular architecture. The methyl group in the anion is disordered over two sets of sites in a 0.716?(9):0.284?(9) ratio. The ethylenediamine cation is generated by symmetry and the water molecule lies on a twofold axis.

| S-EPMC3414266 | biostudies-literature

Carb-oxy-methyl ursolate monohydrate.

Project description:In the title compound, C(28)H(50)O(5)·H(2)O, all of the six-membered rings of the penta-cyclic triterpene skeleton adopt chair conformations. In the crystal, mol-ecules are linked by O-H?O and C-H?O hydrogen bonds.

| S-EPMC3051648 | 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