6533b859fe1ef96bd12b81f0
RESEARCH PRODUCT
Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate
Bassam A. Abu ThaherDieter SchollmeyerStefan LauferPierre Kochsubject
Hydrogen bondDimethyl sulfoxideGeneral ChemistryDihedral anglePyrazoleCondensed Matter PhysicsRing (chemistry)BioinformaticsOrganic PapersMedicinal chemistrySolventlcsh:Chemistrychemistry.chemical_compoundchemistrylcsh:QD1-999PyridineGeneral Materials ScienceEthyl groupdescription
The asymmetric unit of the title compound, C17H13Cl3N4O2·0.5C2H6OS, contains two almost identical molecules and one dimethyl sulfoxide (DMSO-d6) solvent molecule. The pyrazole ring forms dihedral angles of 54.6 (4) and 80.0 (4)° in one molecule, and dihedral angles of 54.2 (4) and 81.2 (4)° in the other molecule, with the directly attached pyridine and trichlorophenyl rings, respectively. The dihedral angles of the pyridine and trichlorophenyl rings are 51.2 (4) and 52.0 (4)°, respectively. The crystal packing is characterized by intra- and intermolecular hydrogen bonds. The crystal is a nonmerohedral twin with a contribution of 0.488 (1) for the minor twin component. The terminal ethyl group of one molecule and the S atom of DMSO are disordered over two sites.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-02-29 | Acta Crystallographica Section E |