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3,5-Dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate
In the title solvated crystal, C(8)H(5)Br(2)NO(3)·C(3)H(8)O, the acid molecules form inversion dimers by pairwise N—H⋯O hydrogen bonds between carbamoyl groups and the carboxyl and carbamoyl groups link to form head-to-tail inversion dimers. The 2-propanol hydroxyl group interposes between adjacen...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9462333/ https://www.ncbi.nlm.nih.gov/pubmed/36339099 http://dx.doi.org/10.1107/S2414314621003916 |
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author | Noland, Wayland E. Herzig, Ryan J. Fox, Renee J. Tritch, Kenneth J. |
author_facet | Noland, Wayland E. Herzig, Ryan J. Fox, Renee J. Tritch, Kenneth J. |
author_sort | Noland, Wayland E. |
collection | PubMed |
description | In the title solvated crystal, C(8)H(5)Br(2)NO(3)·C(3)H(8)O, the acid molecules form inversion dimers by pairwise N—H⋯O hydrogen bonds between carbamoyl groups and the carboxyl and carbamoyl groups link to form head-to-tail inversion dimers. The 2-propanol hydroxyl group interposes between adjacent head-tail pairs, resulting in C (3) (3)(10) chains of hydrogen bonds propagating along [100]. The molecules of 2-propanol are disordered over two sets of sites in a 0.598 (8):0.402 (8) ratio. The best-fit planes of the carbamoyl group and benzene ring are inclined by 88.26 (11)°. This is a greater inclination than was previously reported with CH(3), Cl, F or H in place of the Br atoms, although those analogues did not have a para carboxyl group. [Image: see text] |
format | Online Article Text |
id | pubmed-9462333 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-94623332022-11-04 3,5-Dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate Noland, Wayland E. Herzig, Ryan J. Fox, Renee J. Tritch, Kenneth J. IUCrdata Data Reports In the title solvated crystal, C(8)H(5)Br(2)NO(3)·C(3)H(8)O, the acid molecules form inversion dimers by pairwise N—H⋯O hydrogen bonds between carbamoyl groups and the carboxyl and carbamoyl groups link to form head-to-tail inversion dimers. The 2-propanol hydroxyl group interposes between adjacent head-tail pairs, resulting in C (3) (3)(10) chains of hydrogen bonds propagating along [100]. The molecules of 2-propanol are disordered over two sets of sites in a 0.598 (8):0.402 (8) ratio. The best-fit planes of the carbamoyl group and benzene ring are inclined by 88.26 (11)°. This is a greater inclination than was previously reported with CH(3), Cl, F or H in place of the Br atoms, although those analogues did not have a para carboxyl group. [Image: see text] International Union of Crystallography 2021-04-20 /pmc/articles/PMC9462333/ /pubmed/36339099 http://dx.doi.org/10.1107/S2414314621003916 Text en © Noland et al. 2021 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 Noland, Wayland E. Herzig, Ryan J. Fox, Renee J. Tritch, Kenneth J. 3,5-Dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate |
title | 3,5-Dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate |
title_full | 3,5-Dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate |
title_fullStr | 3,5-Dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate |
title_full_unstemmed | 3,5-Dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate |
title_short | 3,5-Dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate |
title_sort | 3,5-dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9462333/ https://www.ncbi.nlm.nih.gov/pubmed/36339099 http://dx.doi.org/10.1107/S2414314621003916 |
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