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Crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide
Herein we report the crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide, C(12)H(13)N(2)S(+)·Br(−), which crystallizes in the monoclinic P2(1)/c centrosymmetric space group. The asymmetric unit contains one 2-[(naphthalen-2-yl)methyl]isothiouronium cation and one bromide ani...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2020
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9462150/ https://www.ncbi.nlm.nih.gov/pubmed/36340011 http://dx.doi.org/10.1107/S2414314620015114 |
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author | Eigner, Václav |
author_facet | Eigner, Václav |
author_sort | Eigner, Václav |
collection | PubMed |
description | Herein we report the crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide, C(12)H(13)N(2)S(+)·Br(−), which crystallizes in the monoclinic P2(1)/c centrosymmetric space group. The asymmetric unit contains one 2-[(naphthalen-2-yl)methyl]isothiouronium cation and one bromide anion. The methylene carbon lies in plane of the naphthalene core. In comparison with reference structures, elongation of C—S bonds as well as tilting of the isothiouronium group is observed. Given the ionic nature of the compound, the structure is held by charge-assisted N—H⋯Br hydrogen bonds, with a noteworthy contribution of dipole–dipole interactions, which form bilayers in the structure. The bilayers are held by the weak London forces. [Image: see text] |
format | Online Article Text |
id | pubmed-9462150 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-94621502022-11-04 Crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide Eigner, Václav IUCrdata Data Reports Herein we report the crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide, C(12)H(13)N(2)S(+)·Br(−), which crystallizes in the monoclinic P2(1)/c centrosymmetric space group. The asymmetric unit contains one 2-[(naphthalen-2-yl)methyl]isothiouronium cation and one bromide anion. The methylene carbon lies in plane of the naphthalene core. In comparison with reference structures, elongation of C—S bonds as well as tilting of the isothiouronium group is observed. Given the ionic nature of the compound, the structure is held by charge-assisted N—H⋯Br hydrogen bonds, with a noteworthy contribution of dipole–dipole interactions, which form bilayers in the structure. The bilayers are held by the weak London forces. [Image: see text] International Union of Crystallography 2020-11-17 /pmc/articles/PMC9462150/ /pubmed/36340011 http://dx.doi.org/10.1107/S2414314620015114 Text en © Václav Eigner 2020 https://creativecommons.org/licenses/by/4.0/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. |
spellingShingle | Data Reports Eigner, Václav Crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide |
title | Crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide |
title_full | Crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide |
title_fullStr | Crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide |
title_full_unstemmed | Crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide |
title_short | Crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide |
title_sort | crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9462150/ https://www.ncbi.nlm.nih.gov/pubmed/36340011 http://dx.doi.org/10.1107/S2414314620015114 |
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