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Tris(1H-benzimidazol-2-ylmethyl)amine methanol trisolvate
The structure of the tertiary amine tris(1H-benzimidazol-2-ylmethyl)amine (C(24)H(21)N(7), abbreviated ntb) has been previously reported twice as solvates, namely the monohydrate and the acetonitrile–methanol–water (1/0.5/1.5) solvate, both with the tripodal conformation formed via multiple hydro...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9462197/ https://www.ncbi.nlm.nih.gov/pubmed/36339476 http://dx.doi.org/10.1107/S2414314620002813 |
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author | Anzaldo-Olivares, Bertin Arroyo, Maribel Ramírez-Monroy, Armando Bernès, Sylvain |
author_facet | Anzaldo-Olivares, Bertin Arroyo, Maribel Ramírez-Monroy, Armando Bernès, Sylvain |
author_sort | Anzaldo-Olivares, Bertin |
collection | PubMed |
description | The structure of the tertiary amine tris(1H-benzimidazol-2-ylmethyl)amine (C(24)H(21)N(7), abbreviated ntb) has been previously reported twice as solvates, namely the monohydrate and the acetonitrile–methanol–water (1/0.5/1.5) solvate, both with the tripodal conformation formed via multiple hydrogen bonds. Now, we report the trimethanol adduct, ntb·3CH(3)OH, where the amine has the stair conformation featuring one benzimidazole group oriented in the opposite direction from the other two. The asymmetric unit contains one-half amine, completed through the mirror plane m in space group Pmn2(1) to form the ntb molecule, with the H atom for each imidazole moiety equally disordered between both N sites available in the imidazole ring. The asymmetric unit also contains one and a half methanol molecules, one being placed in general position with the hydroxy H atom disordered over two sites with occupancy ratio 1:1, while the other lies on the m mirror plane, and has thus its hydroxy H atom disordered by symmetry. As in the previously reported solvates, all imine and amine groups of the ntb molecules and the methanol molecules are involved in N—H⋯O and O—H⋯N hydrogen bonds. In the title compound, however, the involved H atom is systematically a disordered H atom provided by an imidazole group or a methanol molecule. [Image: see text] |
format | Online Article Text |
id | pubmed-9462197 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-94621972022-11-04 Tris(1H-benzimidazol-2-ylmethyl)amine methanol trisolvate Anzaldo-Olivares, Bertin Arroyo, Maribel Ramírez-Monroy, Armando Bernès, Sylvain IUCrdata Data Reports The structure of the tertiary amine tris(1H-benzimidazol-2-ylmethyl)amine (C(24)H(21)N(7), abbreviated ntb) has been previously reported twice as solvates, namely the monohydrate and the acetonitrile–methanol–water (1/0.5/1.5) solvate, both with the tripodal conformation formed via multiple hydrogen bonds. Now, we report the trimethanol adduct, ntb·3CH(3)OH, where the amine has the stair conformation featuring one benzimidazole group oriented in the opposite direction from the other two. The asymmetric unit contains one-half amine, completed through the mirror plane m in space group Pmn2(1) to form the ntb molecule, with the H atom for each imidazole moiety equally disordered between both N sites available in the imidazole ring. The asymmetric unit also contains one and a half methanol molecules, one being placed in general position with the hydroxy H atom disordered over two sites with occupancy ratio 1:1, while the other lies on the m mirror plane, and has thus its hydroxy H atom disordered by symmetry. As in the previously reported solvates, all imine and amine groups of the ntb molecules and the methanol molecules are involved in N—H⋯O and O—H⋯N hydrogen bonds. In the title compound, however, the involved H atom is systematically a disordered H atom provided by an imidazole group or a methanol molecule. [Image: see text] International Union of Crystallography 2020-03-05 /pmc/articles/PMC9462197/ /pubmed/36339476 http://dx.doi.org/10.1107/S2414314620002813 Text en © Anzaldo-Olivares et al. 2020 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 Anzaldo-Olivares, Bertin Arroyo, Maribel Ramírez-Monroy, Armando Bernès, Sylvain Tris(1H-benzimidazol-2-ylmethyl)amine methanol trisolvate |
title | Tris(1H-benzimidazol-2-ylmethyl)amine methanol trisolvate |
title_full | Tris(1H-benzimidazol-2-ylmethyl)amine methanol trisolvate |
title_fullStr | Tris(1H-benzimidazol-2-ylmethyl)amine methanol trisolvate |
title_full_unstemmed | Tris(1H-benzimidazol-2-ylmethyl)amine methanol trisolvate |
title_short | Tris(1H-benzimidazol-2-ylmethyl)amine methanol trisolvate |
title_sort | tris(1h-benzimidazol-2-ylmethyl)amine methanol trisolvate |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9462197/ https://www.ncbi.nlm.nih.gov/pubmed/36339476 http://dx.doi.org/10.1107/S2414314620002813 |
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