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5-p-Tolyl-1H-tetrazole
The title compound, C(8)H(8)N(4), possesses crystallographic mirror symmetry, with four C atoms lying on the reflecting plane, which bisects the phenyl and tetrazole rings. It is composed of a planar r.m.s. deviation (0.0012 Å) tetrazole ring which is nearly coplanar with the benzene ring, the di...
Autores principales: | , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2009
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2970279/ https://www.ncbi.nlm.nih.gov/pubmed/21577918 http://dx.doi.org/10.1107/S1600536809036411 |
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author | Hu, Dong-Yue Chu, Xiao-Wei Qu, Zhi-Rong |
author_facet | Hu, Dong-Yue Chu, Xiao-Wei Qu, Zhi-Rong |
author_sort | Hu, Dong-Yue |
collection | PubMed |
description | The title compound, C(8)H(8)N(4), possesses crystallographic mirror symmetry, with four C atoms lying on the reflecting plane, which bisects the phenyl and tetrazole rings. It is composed of a planar r.m.s. deviation (0.0012 Å) tetrazole ring which is nearly coplanar with the benzene ring, the dihedral angle being 2.67 (9)°. In the crystal, symmetry-related molecules are linked by intermolecular N—H⋯N hydrogen bonds. The molecules stack along [100] with a π⋯π interaction involving the phenyl and tetrazole rings of adjacent molecules [centroid–centroid distance = 3.5639 (15) Å]. The H atom of the N—H group is disordered over two sites of equal occupancy. The methyl H atoms were modelled as disordered over two sets of sites of equal occupancy rotated by 60° with respect to each other. |
format | Text |
id | pubmed-2970279 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2009 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29702792010-12-30 5-p-Tolyl-1H-tetrazole Hu, Dong-Yue Chu, Xiao-Wei Qu, Zhi-Rong Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(8)H(8)N(4), possesses crystallographic mirror symmetry, with four C atoms lying on the reflecting plane, which bisects the phenyl and tetrazole rings. It is composed of a planar r.m.s. deviation (0.0012 Å) tetrazole ring which is nearly coplanar with the benzene ring, the dihedral angle being 2.67 (9)°. In the crystal, symmetry-related molecules are linked by intermolecular N—H⋯N hydrogen bonds. The molecules stack along [100] with a π⋯π interaction involving the phenyl and tetrazole rings of adjacent molecules [centroid–centroid distance = 3.5639 (15) Å]. The H atom of the N—H group is disordered over two sites of equal occupancy. The methyl H atoms were modelled as disordered over two sets of sites of equal occupancy rotated by 60° with respect to each other. International Union of Crystallography 2009-09-12 /pmc/articles/PMC2970279/ /pubmed/21577918 http://dx.doi.org/10.1107/S1600536809036411 Text en © Hu et al. 2009 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 | Organic Papers Hu, Dong-Yue Chu, Xiao-Wei Qu, Zhi-Rong 5-p-Tolyl-1H-tetrazole |
title | 5-p-Tolyl-1H-tetrazole |
title_full | 5-p-Tolyl-1H-tetrazole |
title_fullStr | 5-p-Tolyl-1H-tetrazole |
title_full_unstemmed | 5-p-Tolyl-1H-tetrazole |
title_short | 5-p-Tolyl-1H-tetrazole |
title_sort | 5-p-tolyl-1h-tetrazole |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2970279/ https://www.ncbi.nlm.nih.gov/pubmed/21577918 http://dx.doi.org/10.1107/S1600536809036411 |
work_keys_str_mv | AT hudongyue 5ptolyl1htetrazole AT chuxiaowei 5ptolyl1htetrazole AT quzhirong 5ptolyl1htetrazole |