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1-Benzoyl-3-methyl-3-pentyl-thio-urea.

ABSTRACT: Two independent mol-ecules comprise the asymmetric unit of the title compound, C(14)H(20)N(2)OS. These differ in the relative orientations of the pentyl chains [C-C-C-C torsion angles = -176.7?(3) and 176.4?(3)°]. Significant twists are evident in each mol-ecule, the dihedral angles formed between the thio-urea and amide residues being 53.47?(17) and 55.81?(17)°. In the crystal, each mol-ecule self-associates via a centrosymmetric eight-membered {?HNC=S}(2) synthon, and these are connected into a supra-molecular chain along [110] via C-H?O contacts. Disorder is noted for one of the independent mol-ecules in that two orientations (50:50) were resolved for its benzene ring.

SUBMITTER: Gunasekaran N

PROVIDER: S-EPMC3089364 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature

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1-Benzoyl-3-methyl-3-pentyl-thio-urea.

Gunasekaran N N Jerome P P Karvembu R R Ng Seik Weng SW Tiekink Edward R T ER

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

Two independent mol-ecules comprise the asymmetric unit of the title compound, C(14)H(20)N(2)OS. These differ in the relative orientations of the pentyl chains [C-C-C-C torsion angles = -176.7 (3) and 176.4 (3)°]. Significant twists are evident in each mol-ecule, the dihedral angles formed between the thio-urea and amide residues being 53.47 (17) and 55.81 (17)°. In the crystal, each mol-ecule self-associates via a centrosymmetric eight-membered {⋯HNC=S}(2) synthon, and these are connected into ...[more]

PMID: 21754457

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