4-Benzyl-N-methylpiperazine-1-carbothioamide

Amer M Alanazi,Seik Weng Ng,Ali A El-Emam,Nasser R El-Brollosy,Edward R T Tiekink

doi:10.1107/s1600536812005685

Amer M Alanazi, Seik Weng Ng + Show 3 more

Open Access

https://doi.org/10.1107/s1600536812005685

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Abstract

The asymmetric unit in the title thiourea derivative, C13H19N3S, comprises three independent molecules (A, B and C). The thiourea groups are superimposable for the three molecules, but there are significant conformational differences. Molecules A and B are approximate mirror images of each other, and molecule C has an intermediate conformation. The dihedral angles between the thiourea groups and the phenyl rings are 52.10 (5), 63.29 (5) and 66.46 (6)° in molecules A, B and C, respectively. Each independent molecule self-associates into a supramolecular chain along [100] via N—H⋯S hydrogen bonds. Molecules of A and B assemble into layers four molecules thick in the ac plane via C—H⋯S and C—H⋯π interactions. Molecules of C self-assemble into layers in the ac plane via C—H⋯S interactions. The layers stack along the b axis with no specific interactions between them.

Highlights

The asymmetric unit in the title thiourea derivative, C13H19N3S, comprises three independent molecules (A, B and C)
The thiourea groups are superimposable for the three molecules, but there are significant conformational differences
The dihedral angles between the thiourea groups and the phenyl rings are 52.10 (5), 63.29 (5) and 66.46 (6) in molecules A, B and C, respectively

Summary

Agilent SuperNova Dual diffractometer with an Atlas detector

The asymmetric unit in the title thiourea derivative, C13H19N3S, comprises three independent molecules (A, B and C). The thiourea groups are superimposable for the three molecules, but there are significant conformational differences. Molecules A and B are approximate mirror images of each other, and molecule C has an intermediate conformation. The dihedral angles between the thiourea groups and the phenyl rings are 52.10 (5), 63.29 (5) and 66.46 (6) in molecules A, B and C, respectively. Each independent molecule self-associates into a supramolecular chain along [100] via N—. Molecules of A and B assemble into layers four molecules thick in the ac plane via C—H S and. Molecules of C self-assemble into layers in the ac plane via C—H S interactions. The layers stack along the b axis with no specific interactions between them

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Findings

Mirror monochromator