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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 |
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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. |
format | Online Article Text |
id | pubmed-5956334 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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