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Crystal structure and Hirshfeld surface analysis of N-(5-iodo-4-phenylthiazol-2-yl)acetamide
Two crystallographically independent molecules (A and B) are present in the asymmetric unit of the title compound, C(11)H(9)IN(2)OS, which differ mainly in the dihedral angle between the phenyl and thiazole rings [38.94 (16) and 32.12 (15)°, respectively]. In the crystal, the molecules form ⋯A⋯B⋯...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6658950/ https://www.ncbi.nlm.nih.gov/pubmed/31391952 http://dx.doi.org/10.1107/S2056989019004791 |
| _version_ | 1783439042076999680 |
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| author | Herrera-España, Angel D. Aguilera-González, Jesús Mena-Rejón, Gonzalo J. Hernández-Ortega, Simón Cáceres-Castillo, David |
| author_facet | Herrera-España, Angel D. Aguilera-González, Jesús Mena-Rejón, Gonzalo J. Hernández-Ortega, Simón Cáceres-Castillo, David |
| author_sort | Herrera-España, Angel D. |
| collection | PubMed |
| description | Two crystallographically independent molecules (A and B) are present in the asymmetric unit of the title compound, C(11)H(9)IN(2)OS, which differ mainly in the dihedral angle between the phenyl and thiazole rings [38.94 (16) and 32.12 (15)°, respectively]. In the crystal, the molecules form ⋯A⋯B⋯A⋯B⋯ chains along the [001] and [010] directions through moderate N—H⋯O hydrogen bonds and C—H⋯π interactions, respectively. The overall three-dimensional network is formed by I⋯I and I⋯S interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯C/C⋯H (26.2%), H⋯H (20.9%), H⋯I/I⋯H (19.4%) and H⋯O/O⋯H (6.8%) interactions. |
| format | Online Article Text |
| id | pubmed-6658950 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2019 |
| publisher | International Union of Crystallography |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-66589502019-08-07 Crystal structure and Hirshfeld surface analysis of N-(5-iodo-4-phenylthiazol-2-yl)acetamide Herrera-España, Angel D. Aguilera-González, Jesús Mena-Rejón, Gonzalo J. Hernández-Ortega, Simón Cáceres-Castillo, David Acta Crystallogr E Crystallogr Commun Research Communications Two crystallographically independent molecules (A and B) are present in the asymmetric unit of the title compound, C(11)H(9)IN(2)OS, which differ mainly in the dihedral angle between the phenyl and thiazole rings [38.94 (16) and 32.12 (15)°, respectively]. In the crystal, the molecules form ⋯A⋯B⋯A⋯B⋯ chains along the [001] and [010] directions through moderate N—H⋯O hydrogen bonds and C—H⋯π interactions, respectively. The overall three-dimensional network is formed by I⋯I and I⋯S interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯C/C⋯H (26.2%), H⋯H (20.9%), H⋯I/I⋯H (19.4%) and H⋯O/O⋯H (6.8%) interactions. International Union of Crystallography 2019-05-03 /pmc/articles/PMC6658950/ /pubmed/31391952 http://dx.doi.org/10.1107/S2056989019004791 Text en © Herrera-España et al. 2019 http://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.http://creativecommons.org/licenses/by/4.0/ |
| spellingShingle | Research Communications Herrera-España, Angel D. Aguilera-González, Jesús Mena-Rejón, Gonzalo J. Hernández-Ortega, Simón Cáceres-Castillo, David Crystal structure and Hirshfeld surface analysis of N-(5-iodo-4-phenylthiazol-2-yl)acetamide |
| title | Crystal structure and Hirshfeld surface analysis of N-(5-iodo-4-phenylthiazol-2-yl)acetamide |
| title_full | Crystal structure and Hirshfeld surface analysis of N-(5-iodo-4-phenylthiazol-2-yl)acetamide |
| title_fullStr | Crystal structure and Hirshfeld surface analysis of N-(5-iodo-4-phenylthiazol-2-yl)acetamide |
| title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of N-(5-iodo-4-phenylthiazol-2-yl)acetamide |
| title_short | Crystal structure and Hirshfeld surface analysis of N-(5-iodo-4-phenylthiazol-2-yl)acetamide |
| title_sort | crystal structure and hirshfeld surface analysis of n-(5-iodo-4-phenylthiazol-2-yl)acetamide |
| topic | Research Communications |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6658950/ https://www.ncbi.nlm.nih.gov/pubmed/31391952 http://dx.doi.org/10.1107/S2056989019004791 |
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