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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...

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Autores principales: Pappenfus, Ted M., Wood, Tiana L., Morey, Joseph L., Wilcox, Wyatt D., Janzen, Daron E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
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
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author Pappenfus, Ted M.
Wood, Tiana L.
Morey, Joseph L.
Wilcox, Wyatt D.
Janzen, Daron E.
author_facet Pappenfus, Ted M.
Wood, Tiana L.
Morey, Joseph L.
Wilcox, Wyatt D.
Janzen, Daron E.
author_sort Pappenfus, Ted M.
collection PubMed
description 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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spelling pubmed-59563342018-05-30 Crystal structure and Hirshfeld analysis of 2-(5-bromo­thio­phen-2-yl)aceto­nitrile Pappenfus, Ted M. Wood, Tiana L. Morey, Joseph L. Wilcox, Wyatt D. Janzen, Daron E. Acta Crystallogr E Crystallogr Commun Research Communications 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. International Union of Crystallography 2018-01-19 /pmc/articles/PMC5956334/ /pubmed/29850051 http://dx.doi.org/10.1107/S2056989018000968 Text en © Pappenfus et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Pappenfus, Ted M.
Wood, Tiana L.
Morey, Joseph L.
Wilcox, Wyatt D.
Janzen, Daron E.
Crystal structure and Hirshfeld analysis of 2-(5-bromo­thio­phen-2-yl)aceto­nitrile
title Crystal structure and Hirshfeld analysis of 2-(5-bromo­thio­phen-2-yl)aceto­nitrile
title_full Crystal structure and Hirshfeld analysis of 2-(5-bromo­thio­phen-2-yl)aceto­nitrile
title_fullStr Crystal structure and Hirshfeld analysis of 2-(5-bromo­thio­phen-2-yl)aceto­nitrile
title_full_unstemmed Crystal structure and Hirshfeld analysis of 2-(5-bromo­thio­phen-2-yl)aceto­nitrile
title_short Crystal structure and Hirshfeld analysis of 2-(5-bromo­thio­phen-2-yl)aceto­nitrile
title_sort crystal structure and hirshfeld analysis of 2-(5-bromo­thio­phen-2-yl)aceto­nitrile
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5956334/
https://www.ncbi.nlm.nih.gov/pubmed/29850051
http://dx.doi.org/10.1107/S2056989018000968
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