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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...

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Autores principales: Noland, Wayland E., Herzig, Ryan J., Fox, Renee J., Tritch, Kenneth J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
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]
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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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