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Crystal structure and Hirshfeld analysis of 2-(5-bromothiophen-2-yl)acetonitrile
The title compound, C(6)H(4)BrNS, crystallizes in the space group P2(1)/n with one complete molecule in the asymmetric unit. The non-H atoms are nearly planar (r.m.s for non-H atoms = 0.071 Å), with the nitrile group oriented antiperiplanar with respect to the thiophene S atom. Intermolecular Ty...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5956334/ https://www.ncbi.nlm.nih.gov/pubmed/29850051 http://dx.doi.org/10.1107/S2056989018000968 |
Sumario: | The title compound, C(6)H(4)BrNS, crystallizes in the space group P2(1)/n with one complete molecule in the asymmetric unit. The non-H atoms are nearly planar (r.m.s for non-H atoms = 0.071 Å), with the nitrile group oriented antiperiplanar with respect to the thiophene S atom. Intermolecular Type I centrosymmetric Br⋯Br halogen interactions are present at a distance of 3.582 (1) Å and with a C—Br⋯Br angle of 140.7 (1)°. Additional weaker C—H⋯N, C—H⋯S, and S⋯π interactions are also present. A Hirshfeld analysis indicates Br⋯Br interactions comprise only 1.9% of all the interatomic contacts. |
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