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Intermolecular interactions in a phenol-substituted benzimidazole
Hydrogen bonding plays an important role in the design of solid-state structures and gels with desirable properties. 1-(4-Hydroxybenzyl)-2-(4-hydroxyphenyl)-5,6-dimethyl-1H-benzimidazole was isolated as the acetone disolvate, C(22)H(20)N(2)O(2)·2C(3)H(6)O. O—H⋯N hydrogen bonding between benzimidazo...
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/PMC6362671/ https://www.ncbi.nlm.nih.gov/pubmed/30800466 http://dx.doi.org/10.1107/S2056989019001270 |
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author | Geiger, David K. Geiger, H. Cristina Moore, Shawn M. |
author_facet | Geiger, David K. Geiger, H. Cristina Moore, Shawn M. |
author_sort | Geiger, David K. |
collection | PubMed |
description | Hydrogen bonding plays an important role in the design of solid-state structures and gels with desirable properties. 1-(4-Hydroxybenzyl)-2-(4-hydroxyphenyl)-5,6-dimethyl-1H-benzimidazole was isolated as the acetone disolvate, C(22)H(20)N(2)O(2)·2C(3)H(6)O. O—H⋯N hydrogen bonding between benzimidazole molecules results in chains parallel to [010]. One of the acetone solvate molecules participates in O—H⋯O hydrogen bonding with the benzimidazole derivative. C—H⋯π interactions are observed in the extended structure. Hirshfeld surface analysis was used to explore the intermolecular interactions and density functional theory was used to estimate the strength of the hydrogen bonds. |
format | Online Article Text |
id | pubmed-6362671 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-63626712019-02-22 Intermolecular interactions in a phenol-substituted benzimidazole Geiger, David K. Geiger, H. Cristina Moore, Shawn M. Acta Crystallogr E Crystallogr Commun Research Communications Hydrogen bonding plays an important role in the design of solid-state structures and gels with desirable properties. 1-(4-Hydroxybenzyl)-2-(4-hydroxyphenyl)-5,6-dimethyl-1H-benzimidazole was isolated as the acetone disolvate, C(22)H(20)N(2)O(2)·2C(3)H(6)O. O—H⋯N hydrogen bonding between benzimidazole molecules results in chains parallel to [010]. One of the acetone solvate molecules participates in O—H⋯O hydrogen bonding with the benzimidazole derivative. C—H⋯π interactions are observed in the extended structure. Hirshfeld surface analysis was used to explore the intermolecular interactions and density functional theory was used to estimate the strength of the hydrogen bonds. International Union of Crystallography 2019-01-29 /pmc/articles/PMC6362671/ /pubmed/30800466 http://dx.doi.org/10.1107/S2056989019001270 Text en © Geiger 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 Geiger, David K. Geiger, H. Cristina Moore, Shawn M. Intermolecular interactions in a phenol-substituted benzimidazole |
title | Intermolecular interactions in a phenol-substituted benzimidazole |
title_full | Intermolecular interactions in a phenol-substituted benzimidazole |
title_fullStr | Intermolecular interactions in a phenol-substituted benzimidazole |
title_full_unstemmed | Intermolecular interactions in a phenol-substituted benzimidazole |
title_short | Intermolecular interactions in a phenol-substituted benzimidazole |
title_sort | intermolecular interactions in a phenol-substituted benzimidazole |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6362671/ https://www.ncbi.nlm.nih.gov/pubmed/30800466 http://dx.doi.org/10.1107/S2056989019001270 |
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