Cargando…
Crystal structure of bis(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate
The title compound, 2C(9)H(9)N(3)·HClO(4), was prepared by reaction of 1-benzyl-1H-1,2,4-triazole and HClO(4) in ethanol at room temperature. The asymmetric unit consists of two molecules of 1-benzyl-1H-1,2,4-triazole and one of HClO(4) molecule. The benzene and triazole rings make dihedral angles...
Autores principales: | , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2014
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257456/ https://www.ncbi.nlm.nih.gov/pubmed/25553052 http://dx.doi.org/10.1107/S1600536814024829 |
_version_ | 1782347755978489856 |
---|---|
author | Qin, Yong-Qi Xue, Jin-hui Qiao, Yuan-Biao Zhang, Zi-Feng |
author_facet | Qin, Yong-Qi Xue, Jin-hui Qiao, Yuan-Biao Zhang, Zi-Feng |
author_sort | Qin, Yong-Qi |
collection | PubMed |
description | The title compound, 2C(9)H(9)N(3)·HClO(4), was prepared by reaction of 1-benzyl-1H-1,2,4-triazole and HClO(4) in ethanol at room temperature. The asymmetric unit consists of two molecules of 1-benzyl-1H-1,2,4-triazole and one of HClO(4) molecule. The benzene and triazole rings make dihedral angles of 85.45 (8) and 84.76 (8)° in the two molecules. The H-atom position of the perchloric acid molecule is split over two O atoms (real peaks on difference map), with site-occupation factors of 0.5. These H atoms form two classical hydrogen bonds [2.546 (5) and 2.620 (4) Å] with the same N atoms in both molecules. Five intermolecular non-classical C—H⋯O interactions, with C⋯O distances in the range 3.147 (5)–3.483 (5) Å, are found in the crystal structure. |
format | Online Article Text |
id | pubmed-4257456 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-42574562014-12-31 Crystal structure of bis(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate Qin, Yong-Qi Xue, Jin-hui Qiao, Yuan-Biao Zhang, Zi-Feng Acta Crystallogr Sect E Struct Rep Online Data Reports The title compound, 2C(9)H(9)N(3)·HClO(4), was prepared by reaction of 1-benzyl-1H-1,2,4-triazole and HClO(4) in ethanol at room temperature. The asymmetric unit consists of two molecules of 1-benzyl-1H-1,2,4-triazole and one of HClO(4) molecule. The benzene and triazole rings make dihedral angles of 85.45 (8) and 84.76 (8)° in the two molecules. The H-atom position of the perchloric acid molecule is split over two O atoms (real peaks on difference map), with site-occupation factors of 0.5. These H atoms form two classical hydrogen bonds [2.546 (5) and 2.620 (4) Å] with the same N atoms in both molecules. Five intermolecular non-classical C—H⋯O interactions, with C⋯O distances in the range 3.147 (5)–3.483 (5) Å, are found in the crystal structure. International Union of Crystallography 2014-11-26 /pmc/articles/PMC4257456/ /pubmed/25553052 http://dx.doi.org/10.1107/S1600536814024829 Text en © Qin et al. 2014 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 Qin, Yong-Qi Xue, Jin-hui Qiao, Yuan-Biao Zhang, Zi-Feng Crystal structure of bis(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate |
title | Crystal structure of bis(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate |
title_full | Crystal structure of bis(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate |
title_fullStr | Crystal structure of bis(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate |
title_full_unstemmed | Crystal structure of bis(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate |
title_short | Crystal structure of bis(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate |
title_sort | crystal structure of bis(1-benzyl-1h-1,2,4-triazole) perchloric acid monosolvate |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257456/ https://www.ncbi.nlm.nih.gov/pubmed/25553052 http://dx.doi.org/10.1107/S1600536814024829 |
work_keys_str_mv | AT qinyongqi crystalstructureofbis1benzyl1h124triazoleperchloricacidmonosolvate AT xuejinhui crystalstructureofbis1benzyl1h124triazoleperchloricacidmonosolvate AT qiaoyuanbiao crystalstructureofbis1benzyl1h124triazoleperchloricacidmonosolvate AT zhangzifeng crystalstructureofbis1benzyl1h124triazoleperchloricacidmonosolvate |