Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Geiger, David K., Geiger, H. Cristina, Moore, Shawn M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
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
_version_ 1783392968734932992
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
work_keys_str_mv AT geigerdavidk intermolecularinteractionsinaphenolsubstitutedbenzimidazole
AT geigerhcristina intermolecularinteractionsinaphenolsubstitutedbenzimidazole
AT mooreshawnm intermolecularinteractionsinaphenolsubstitutedbenzimidazole