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2-[(4-Chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbonitrile

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Author(s): Ali A. El-Emam | Omar A. Al-Deeb | Nasser R. El-Brollosy | Seik Weng Ng | Edward R. T. Tiekink

Journal: Acta Crystallographica Section E
ISSN 1600-5368

Volume: 68;
Issue: 7;
Start page: o2059;
Date: 2012;
Original page

ABSTRACT
Three independent molecules comprise the asymmetric unit of the title compound, C23H20ClF3N4S. The conformations of the molecules are similar with the chlorobenzene and CF3-benzene rings almost perpendicular to, and almost co-planar with, the pyrimidinyl ring [range of dihedral angles = 80.36 (13)–88.07 (14) and 11.89 (14)–23.30 (14)°, respectively]; the benzene rings are roughly orthogonal to each other [64.81 (16)–72.16 (15)°]. In the crystal, two of the independent molecules associate via weak N—H...N(cyano) hydrogen bonds and 12-membered {...HNC3N}2 synthons; the third independent molecule self-associates similarly but about a centre of inversion. The sample studied was found to be a non-merohedral twin and the minor twin component refined to 47.16 (7)%.
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