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Crystal structure of 1-(4-methyl-phen-yl)-3-(propan-2-yl-idene-amino)-thio-urea.

ABSTRACT: In the title thio-semicarbazone, C11H15N3S, the p-tolyl-N-H and imino-N-H groups are anti and syn, respectively, to the central thione-S atom. This allows for the formation of an intra-molecular p-tolyl-N-H⋯N(imino) hydrogen bond. The mol-ecule is twisted with the dihedral angle between the p-tolyl ring and the non-hydrogen atoms of the N=CMe2 residue being 29.27 (8)°. The crystal packing features supra-molecular layers lying in the bc plane whereby centrosymmetric aggregates sustained by eight-membered thio-amide {⋯HNCS}2 synthons are linked by further N-H⋯S hydrogen bonds. Layers are connected via methyl-C-H⋯π inter-actions. The supra-molecular aggregation was further investigated by an analysis of the Hirshfeld surface and comparison made to related structures.

SUBMITTER: Jotani MM

PROVIDER: S-EPMC4647415 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature

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Crystal structure of 1-(4-methyl-phen-yl)-3-(propan-2-yl-idene-amino)-thio-urea.

Jotani Mukesh M MM Yeo Chien Ing CI Tiekink Edward R T ER

Acta crystallographica. Section E, Crystallographic communications 20150926 Pt 10

In the title thio-semicarbazone, C11H15N3S, the p-tolyl-N-H and imino-N-H groups are anti and syn, respectively, to the central thione-S atom. This allows for the formation of an intra-molecular p-tolyl-N-H⋯N(imino) hydrogen bond. The mol-ecule is twisted with the dihedral angle between the p-tolyl ring and the non-hydrogen atoms of the N=CMe2 residue being 29.27 (8)°. The crystal packing features supra-molecular layers lying in the bc plane whereby centrosymmetric aggregates sustained by eight- ...[more]

PMID: 26594415

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