Crystal structure of 4-methyl­sulfanyl-2-(2H-tetra­zol-2-yl)pyrimidine

The title compound, C(6)H(6)N(6)S, crystallized with two independent mol­ecules (A and B) in the asymmetric unit. The conformation of the two mol­ecules differs slightly. While the tetra­zole ring is inclined to the pyrim­idene ring by 5.48 (7) and 4.24 (7)° in mol­ecules A and B, respectively, the...

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Detalles Bibliográficos
Autores principales: Thomann, Andreas, Huch, Volker, Hartmann, Rolf W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Data Reports
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719974/
https://www.ncbi.nlm.nih.gov/pubmed/26870493
http://dx.doi.org/10.1107/S2056989015023634
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author Thomann, Andreas
Huch, Volker
Hartmann, Rolf W.
author_facet Thomann, Andreas
Huch, Volker
Hartmann, Rolf W.
author_sort Thomann, Andreas
collection PubMed
description The title compound, C(6)H(6)N(6)S, crystallized with two independent mol­ecules (A and B) in the asymmetric unit. The conformation of the two mol­ecules differs slightly. While the tetra­zole ring is inclined to the pyrim­idene ring by 5.48 (7) and 4.24 (7)° in mol­ecules A and B, respectively, the N—C—S—C torsion angles of the thio­methyl groups differ by ca 180°. In the crystal, the A and B mol­ecules are linked via a C—H⋯N hydrogen bond. They stack along the b-axis direction forming columns within which there are weak π–π inter­actions present [shortest inter-centroid distance = 3.6933 (13) Å].
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spelling pubmed-47199742016-02-11 Crystal structure of 4-methyl­sulfanyl-2-(2H-tetra­zol-2-yl)pyrimidine Thomann, Andreas Huch, Volker Hartmann, Rolf W. Acta Crystallogr E Crystallogr Commun Data Reports The title compound, C(6)H(6)N(6)S, crystallized with two independent mol­ecules (A and B) in the asymmetric unit. The conformation of the two mol­ecules differs slightly. While the tetra­zole ring is inclined to the pyrim­idene ring by 5.48 (7) and 4.24 (7)° in mol­ecules A and B, respectively, the N—C—S—C torsion angles of the thio­methyl groups differ by ca 180°. In the crystal, the A and B mol­ecules are linked via a C—H⋯N hydrogen bond. They stack along the b-axis direction forming columns within which there are weak π–π inter­actions present [shortest inter-centroid distance = 3.6933 (13) Å]. International Union of Crystallography 2015-12-16 /pmc/articles/PMC4719974/ /pubmed/26870493 http://dx.doi.org/10.1107/S2056989015023634 Text en © Thomann 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
Thomann, Andreas
Huch, Volker
Hartmann, Rolf W.
Crystal structure of 4-methyl­sulfanyl-2-(2H-tetra­zol-2-yl)pyrimidine
title Crystal structure of 4-methyl­sulfanyl-2-(2H-tetra­zol-2-yl)pyrimidine
title_full Crystal structure of 4-methyl­sulfanyl-2-(2H-tetra­zol-2-yl)pyrimidine
title_fullStr Crystal structure of 4-methyl­sulfanyl-2-(2H-tetra­zol-2-yl)pyrimidine
title_full_unstemmed Crystal structure of 4-methyl­sulfanyl-2-(2H-tetra­zol-2-yl)pyrimidine
title_short Crystal structure of 4-methyl­sulfanyl-2-(2H-tetra­zol-2-yl)pyrimidine
title_sort crystal structure of 4-methyl­sulfanyl-2-(2h-tetra­zol-2-yl)pyrimidine
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719974/
https://www.ncbi.nlm.nih.gov/pubmed/26870493
http://dx.doi.org/10.1107/S2056989015023634
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