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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...

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Autores principales: Qin, Yong-Qi, Xue, Jin-hui, Qiao, Yuan-Biao, Zhang, Zi-Feng
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
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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.
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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
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