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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...

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Detalles Bibliográficos
Autores principales: Hu, Dong-Yue, Chu, Xiao-Wei, Qu, Zhi-Rong
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
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.
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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
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