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3-Cyclo-hexyl-1-(3,5-dinitro-benzo-yl)thio-urea.

ABSTRACT: The structure of the title thio-urea derivative, C(14)H(16)N(4)O(5)S, features an almost planar central C(2)N(2)OS fragment (r.m.s. deviation = 0.005?Å), an arrangement stabilized by an intra-molecular N-H?O hydrogen bond. The terminal rings are twisted out of this plane, the dihedral angle formed with the benzene ring being 33.22?(10)°. The cyclo-hexyl ring is disordered, with two orientations (50:50) being resolved. The mean plane passing through the atoms of each disordered component forms dihedral angles of 65.7?(2) and 82.4?(3)° with the central plane. Centrosymmetric dimers mediated by an eight-membered {?HNC=S}(2) synthon occur in the crystal.

SUBMITTER: Saeed S

PROVIDER: S-EPMC3089179 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature

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3-Cyclo-hexyl-1-(3,5-dinitro-benzo-yl)thio-urea.

Saeed Sohail S Rashid Naghmana N Sher Muhammad M Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20110416 Pt 5

The structure of the title thio-urea derivative, C(14)H(16)N(4)O(5)S, features an almost planar central C(2)N(2)OS fragment (r.m.s. deviation = 0.005 Å), an arrangement stabilized by an intra-molecular N-H⋯O hydrogen bond. The terminal rings are twisted out of this plane, the dihedral angle formed with the benzene ring being 33.22 (10)°. The cyclo-hexyl ring is disordered, with two orientations (50:50) being resolved. The mean plane passing through the atoms of each disordered component forms di ...[more]

PMID: 21754456

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