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Crystal structure of 1,3-bis(4-methylbenzyl)-1H-1,3-benzimidazol-3-ium bromide monohydrate
In the title hydrated symetrically substituted 1,3-bis(4-methylbenzyl)benzimidazolium salt, C(23)H(23)N(2) (+)·Br(−)·H(2)O, the dihedral angles between the benzimidazole ring system (r.m.s. deviation = 0.003 Å) and the pendant benzene rings are 73.18 (16) and 77.52 (16)°. Both benzene rings lie t...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4331869/ https://www.ncbi.nlm.nih.gov/pubmed/25705478 http://dx.doi.org/10.1107/S2056989014025857 |
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author | Çelikesir, Sevim Türktekin Çelik, Ömer Akkoç, Senem İlhan, İlhan Özer Gök, Yetkin Akkurt, Mehmet |
author_facet | Çelikesir, Sevim Türktekin Çelik, Ömer Akkoç, Senem İlhan, İlhan Özer Gök, Yetkin Akkurt, Mehmet |
author_sort | Çelikesir, Sevim Türktekin |
collection | PubMed |
description | In the title hydrated symetrically substituted 1,3-bis(4-methylbenzyl)benzimidazolium salt, C(23)H(23)N(2) (+)·Br(−)·H(2)O, the dihedral angles between the benzimidazole ring system (r.m.s. deviation = 0.003 Å) and the pendant benzene rings are 73.18 (16) and 77.52 (16)°. Both benzene rings lie to the same side of the benzimidazole ring system, giving the cation an overall U-shape. In the crystal, the cation is linked to the water molecule by a short C—H⋯O hydrogen bond and the water molecule forms O—H⋯Br hydrogen bonds. Together, these interactions lead to [010] chains. The packing is consolidated by C—H⋯Br hydrogen bonds and aromatic π–π stacking interactions [centroid–centroid distances = 3.5401 (17) and 3.8815 (18) Å], generating a three-dimensional network. |
format | Online Article Text |
id | pubmed-4331869 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-43318692015-02-20 Crystal structure of 1,3-bis(4-methylbenzyl)-1H-1,3-benzimidazol-3-ium bromide monohydrate Çelikesir, Sevim Türktekin Çelik, Ömer Akkoç, Senem İlhan, İlhan Özer Gök, Yetkin Akkurt, Mehmet Acta Crystallogr E Crystallogr Commun Data Reports In the title hydrated symetrically substituted 1,3-bis(4-methylbenzyl)benzimidazolium salt, C(23)H(23)N(2) (+)·Br(−)·H(2)O, the dihedral angles between the benzimidazole ring system (r.m.s. deviation = 0.003 Å) and the pendant benzene rings are 73.18 (16) and 77.52 (16)°. Both benzene rings lie to the same side of the benzimidazole ring system, giving the cation an overall U-shape. In the crystal, the cation is linked to the water molecule by a short C—H⋯O hydrogen bond and the water molecule forms O—H⋯Br hydrogen bonds. Together, these interactions lead to [010] chains. The packing is consolidated by C—H⋯Br hydrogen bonds and aromatic π–π stacking interactions [centroid–centroid distances = 3.5401 (17) and 3.8815 (18) Å], generating a three-dimensional network. International Union of Crystallography 2015-01-01 /pmc/articles/PMC4331869/ /pubmed/25705478 http://dx.doi.org/10.1107/S2056989014025857 Text en © Çelikesir et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Data Reports Çelikesir, Sevim Türktekin Çelik, Ömer Akkoç, Senem İlhan, İlhan Özer Gök, Yetkin Akkurt, Mehmet Crystal structure of 1,3-bis(4-methylbenzyl)-1H-1,3-benzimidazol-3-ium bromide monohydrate |
title | Crystal structure of 1,3-bis(4-methylbenzyl)-1H-1,3-benzimidazol-3-ium bromide monohydrate |
title_full | Crystal structure of 1,3-bis(4-methylbenzyl)-1H-1,3-benzimidazol-3-ium bromide monohydrate |
title_fullStr | Crystal structure of 1,3-bis(4-methylbenzyl)-1H-1,3-benzimidazol-3-ium bromide monohydrate |
title_full_unstemmed | Crystal structure of 1,3-bis(4-methylbenzyl)-1H-1,3-benzimidazol-3-ium bromide monohydrate |
title_short | Crystal structure of 1,3-bis(4-methylbenzyl)-1H-1,3-benzimidazol-3-ium bromide monohydrate |
title_sort | crystal structure of 1,3-bis(4-methylbenzyl)-1h-1,3-benzimidazol-3-ium bromide monohydrate |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4331869/ https://www.ncbi.nlm.nih.gov/pubmed/25705478 http://dx.doi.org/10.1107/S2056989014025857 |
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