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Crystal structure and Hirshfeld surface analysis of 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one
In the title compound, C(6)H(8)N(2)OS, all atoms except for the methyl H atoms are coplanar, with a maximum deviation of 0.026 (4) Å. In the crystal, pairs of molecules are linked by N—H⋯N hydrogen bonds, forming R (2) (2)(8) ring motifs. Dimers are connected by N—H⋯O hydrogen bonds, forming layers...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10561208/ https://www.ncbi.nlm.nih.gov/pubmed/37817958 http://dx.doi.org/10.1107/S2056989023007181 |
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author | Huseynov, Elnur Z. Akkurt, Mehmet Brito, Ivan Bhattarai, Ajaya Rzayev, Rovnag M. Asadov, Khammed A. Maharramov, Abel M. |
author_facet | Huseynov, Elnur Z. Akkurt, Mehmet Brito, Ivan Bhattarai, Ajaya Rzayev, Rovnag M. Asadov, Khammed A. Maharramov, Abel M. |
author_sort | Huseynov, Elnur Z. |
collection | PubMed |
description | In the title compound, C(6)H(8)N(2)OS, all atoms except for the methyl H atoms are coplanar, with a maximum deviation of 0.026 (4) Å. In the crystal, pairs of molecules are linked by N—H⋯N hydrogen bonds, forming R (2) (2)(8) ring motifs. Dimers are connected by N—H⋯O hydrogen bonds, forming layers parallel to the (102) plane. Consolidating the molecular packing, these layers are connected by C—H⋯π interactions between the center of the 1,3-thiazole ring and the H atom of the methyl group attached to it, as well as C=O⋯π interactions between the center of the 1,3-thiazole ring and the O atom of the carboxyl group. According to a Hirshfeld surface study, H⋯H (37.6%), O⋯H/H⋯O (16.8%), S⋯H/H⋯S (15.4%), N⋯H/H⋯N (13.0%) and C⋯H/H⋯C (7.6%) interactions are the most significant contributors to the crystal packing. |
format | Online Article Text |
id | pubmed-10561208 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-105612082023-10-10 Crystal structure and Hirshfeld surface analysis of 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one Huseynov, Elnur Z. Akkurt, Mehmet Brito, Ivan Bhattarai, Ajaya Rzayev, Rovnag M. Asadov, Khammed A. Maharramov, Abel M. Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, C(6)H(8)N(2)OS, all atoms except for the methyl H atoms are coplanar, with a maximum deviation of 0.026 (4) Å. In the crystal, pairs of molecules are linked by N—H⋯N hydrogen bonds, forming R (2) (2)(8) ring motifs. Dimers are connected by N—H⋯O hydrogen bonds, forming layers parallel to the (102) plane. Consolidating the molecular packing, these layers are connected by C—H⋯π interactions between the center of the 1,3-thiazole ring and the H atom of the methyl group attached to it, as well as C=O⋯π interactions between the center of the 1,3-thiazole ring and the O atom of the carboxyl group. According to a Hirshfeld surface study, H⋯H (37.6%), O⋯H/H⋯O (16.8%), S⋯H/H⋯S (15.4%), N⋯H/H⋯N (13.0%) and C⋯H/H⋯C (7.6%) interactions are the most significant contributors to the crystal packing. International Union of Crystallography 2023-09-08 /pmc/articles/PMC10561208/ /pubmed/37817958 http://dx.doi.org/10.1107/S2056989023007181 Text en © Huseynov et al. 2023 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 Huseynov, Elnur Z. Akkurt, Mehmet Brito, Ivan Bhattarai, Ajaya Rzayev, Rovnag M. Asadov, Khammed A. Maharramov, Abel M. Crystal structure and Hirshfeld surface analysis of 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one |
title | Crystal structure and Hirshfeld surface analysis of 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one |
title_full | Crystal structure and Hirshfeld surface analysis of 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one |
title_fullStr | Crystal structure and Hirshfeld surface analysis of 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one |
title_short | Crystal structure and Hirshfeld surface analysis of 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one |
title_sort | crystal structure and hirshfeld surface analysis of 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10561208/ https://www.ncbi.nlm.nih.gov/pubmed/37817958 http://dx.doi.org/10.1107/S2056989023007181 |
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