(E)-2-[1-(1-Benzothiophen-3-yl)ethylidene]hydrazinecarbothioamide methanol hemisolvate

Safa'A Fares Kayed,Jim Simpson,Yang Farina,Mohammad Kassim

doi:10.1107/s160053680801297x

Abstract

The asymmetric unit of the title compound, C11H11N3S2·0.5CH4O, contains four thiosemicarbazone molecules and two methanol solvent molecules. Each hydrazinecarbothioamide molecule adopts an E configuration with respect to the C=N double bond and is stabilized by an intramolecular N—H⋯N hydrogen bond, resulting in an S(5) ring motif. In the crystal structure, an extensive network of N—H⋯O, N—H⋯N, O—H⋯S and N—H⋯S hydrogen bonds and weak C—H⋯O, C—H⋯N and C—H⋯S contacts together with an S⋯S [3.5958 (14) Å] and a C—H⋯π interaction form a three-dimensional network.

Highlights

The asymmetric unit of the title compound, C11H11N3S20.5CH4O, contains four thiosemicarbazone molecules and two methanol solvent molecules
The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry
The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2

Summary

Data collection

Safa’a Fares Kayed,a Yang Farina,a* Mohammad Kassima and Jim Simpsonb a School of Chemical Sciences and Food Technology, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600 UKM Bangi, Selangor, Malaysia, and bDepartment of Chemistry, University of Otago, P.O. Box 56, Dunedin, New Zealand. Key indicators: single-crystal X-ray study; T = 92 K; mean (C–C) = 0.005 Å; R factor =. 0.067; wR factor = 0.203; data-to-parameter ratio = 16.6. Each hydrazinecarbothioamide molecule adopts an E configuration with respect to the C N double bond and is stabilized by an intramolecular N—H N hydrogen bond, resulting in an S(5) ring motif. An extensive network of N—H O, N—H N, O—. H S and N—H S hydrogen bonds and weak C—H O, C—H N and C—H S contacts together with an S S [3.5958 (14) Å] and a C—H interaction form a threedimensional network

Related literature

Special details