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5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis
The title compound, C(7)H(7)N(3)S, which has potential biological activity, can be used as a ligand in metal complexation. This compound exists as the thione tautomer in the crystal phase, which is confirmed by the study of its molecular structure. The amino group has pyramidal configuration. In th...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8819443/ https://www.ncbi.nlm.nih.gov/pubmed/35145757 http://dx.doi.org/10.1107/S2056989022000792 |
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author | Rakhmonova, Dilnoza Gapurova, Lobar Razzoqova, Surayyo Kadirova, Shakhnoza Torambetov, Batirbay Kadirova, Zukhra Shishkina, Svitlana |
author_facet | Rakhmonova, Dilnoza Gapurova, Lobar Razzoqova, Surayyo Kadirova, Shakhnoza Torambetov, Batirbay Kadirova, Zukhra Shishkina, Svitlana |
author_sort | Rakhmonova, Dilnoza |
collection | PubMed |
description | The title compound, C(7)H(7)N(3)S, which has potential biological activity, can be used as a ligand in metal complexation. This compound exists as the thione tautomer in the crystal phase, which is confirmed by the study of its molecular structure. The amino group has pyramidal configuration. In the crystal phase, the two independent molecules in the asymmetric unit form tetramers as a result of N—H⋯S hydrogen bonds. These tetramers are linked by N—H⋯N hydrogen bonds, forming chains/tubes in the [010] direction. The Hirshfeld surface analysis showed that the highest contribution to the total surface is provided by H⋯H interactions as well as S⋯H/H⋯S and C⋯H/H⋯C contacts associated with X—H⋯S hydrogen bonds and X—H⋯C(π) interactions. |
format | Online Article Text |
id | pubmed-8819443 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-88194432022-02-09 5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis Rakhmonova, Dilnoza Gapurova, Lobar Razzoqova, Surayyo Kadirova, Shakhnoza Torambetov, Batirbay Kadirova, Zukhra Shishkina, Svitlana Acta Crystallogr E Crystallogr Commun Research Communications The title compound, C(7)H(7)N(3)S, which has potential biological activity, can be used as a ligand in metal complexation. This compound exists as the thione tautomer in the crystal phase, which is confirmed by the study of its molecular structure. The amino group has pyramidal configuration. In the crystal phase, the two independent molecules in the asymmetric unit form tetramers as a result of N—H⋯S hydrogen bonds. These tetramers are linked by N—H⋯N hydrogen bonds, forming chains/tubes in the [010] direction. The Hirshfeld surface analysis showed that the highest contribution to the total surface is provided by H⋯H interactions as well as S⋯H/H⋯S and C⋯H/H⋯C contacts associated with X—H⋯S hydrogen bonds and X—H⋯C(π) interactions. International Union of Crystallography 2022-01-28 /pmc/articles/PMC8819443/ /pubmed/35145757 http://dx.doi.org/10.1107/S2056989022000792 Text en © Rakhmonova et al. 2022 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 | Research Communications Rakhmonova, Dilnoza Gapurova, Lobar Razzoqova, Surayyo Kadirova, Shakhnoza Torambetov, Batirbay Kadirova, Zukhra Shishkina, Svitlana 5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis |
title | 5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis |
title_full | 5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis |
title_fullStr | 5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis |
title_full_unstemmed | 5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis |
title_short | 5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis |
title_sort | 5-amino-1h-benzimidazole-2(3h)-thione: molecular, crystal structure and hirshfeld surface analysis |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8819443/ https://www.ncbi.nlm.nih.gov/pubmed/35145757 http://dx.doi.org/10.1107/S2056989022000792 |
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