Acta Crystallographica Section E

Volume 68, Part 3 (March 2012)

organic compounds

bt5829 scheme

Acta Cryst. (2012). E68, o917-o918 [ doi:10.1107/S1600536812008264 ]

Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carboxylate dimethyl sulfoxide hemisolvate

B. Abu Thaher, P. Koch, D. Schollmeyer and S. Laufer

Abstract: 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.


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