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2-[(4-Chloro-benz-yl)sulfanyl]-4-(2-methyl-prop-yl)-6-[3-(trifluoro-meth-yl)anilino]-pyrimidine-5-carbonitrile.

ABSTRACT: Three independent mol-ecules comprise the asymmetric unit of the title compound, C(23)H(20)ClF(3)N(4)S. The conformations of the mol-ecules are similar with the chloro-benzene and CF(3)-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 mol-ecules associate via weak N-H?N(cyano) hydrogen bonds and 12-membered {?HNC(3)N}(2) synthons; the third independent mol-ecule 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)%.

SUBMITTER: El-Emam AA 

PROVIDER: S-EPMC3393324 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

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2-[(4-Chloro-benz-yl)sulfanyl]-4-(2-methyl-prop-yl)-6-[3-(trifluoro-meth-yl)anilino]-pyrimidine-5-carbonitrile.

El-Emam Ali A AA   Al-Deeb Omar A OA   El-Brollosy Nasser R NR   Ng Seik Weng SW   Tiekink Edward R T ER  

Acta crystallographica. Section E, Structure reports online 20120613 Pt 7

Three independent mol-ecules comprise the asymmetric unit of the title compound, C(23)H(20)ClF(3)N(4)S. The conformations of the mol-ecules are similar with the chloro-benzene and CF(3)-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 mol-ecules ass  ...[more]

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