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3-Methyl-5-methylsulfanyl-1,3,4-thiadiazole-2(3H)-thione
The title compound, C(4)H(6)N(2)S(3), has two very similar molecules per asymmetric unit. The nine non-H atoms in each molecule are coplanar, both having comparable r.m.s. deviations of 0.002 Å. The main interest in the rather simple structure resides in a survey of very weak (in some cases, bord...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3470395/ https://www.ncbi.nlm.nih.gov/pubmed/23125808 http://dx.doi.org/10.1107/S1600536812040147 |
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author | Suarez, Sebastian A. Hazari, Saroj K. S. Ganguly, Biplab Doctorovich, Fabio G. Roy, Tapashi Baggio, Ricardo |
author_facet | Suarez, Sebastian A. Hazari, Saroj K. S. Ganguly, Biplab Doctorovich, Fabio G. Roy, Tapashi Baggio, Ricardo |
author_sort | Suarez, Sebastian A. |
collection | PubMed |
description | The title compound, C(4)H(6)N(2)S(3), has two very similar molecules per asymmetric unit. The nine non-H atoms in each molecule are coplanar, both having comparable r.m.s. deviations of 0.002 Å. The main interest in the rather simple structure resides in a survey of very weak (in some cases, borderline) non-bonding interactions of various kinds, viz. S⋯S, C—H⋯π, π–π [centroid–centroid distance = 3.8958 (13) Å] and C—S⋯π [3.7271 (11) Å], which act as the major driving force for the arrangement of molecules in the structure. The role of long, though highly directional, S⋯S contacts (d > 3.60 Å), and their relevance to the stability of the structure is discussed. |
format | Online Article Text |
id | pubmed-3470395 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-34703952012-11-02 3-Methyl-5-methylsulfanyl-1,3,4-thiadiazole-2(3H)-thione Suarez, Sebastian A. Hazari, Saroj K. S. Ganguly, Biplab Doctorovich, Fabio G. Roy, Tapashi Baggio, Ricardo Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(4)H(6)N(2)S(3), has two very similar molecules per asymmetric unit. The nine non-H atoms in each molecule are coplanar, both having comparable r.m.s. deviations of 0.002 Å. The main interest in the rather simple structure resides in a survey of very weak (in some cases, borderline) non-bonding interactions of various kinds, viz. S⋯S, C—H⋯π, π–π [centroid–centroid distance = 3.8958 (13) Å] and C—S⋯π [3.7271 (11) Å], which act as the major driving force for the arrangement of molecules in the structure. The role of long, though highly directional, S⋯S contacts (d > 3.60 Å), and their relevance to the stability of the structure is discussed. International Union of Crystallography 2012-09-29 /pmc/articles/PMC3470395/ /pubmed/23125808 http://dx.doi.org/10.1107/S1600536812040147 Text en © Suarez et al. 2012 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 Suarez, Sebastian A. Hazari, Saroj K. S. Ganguly, Biplab Doctorovich, Fabio G. Roy, Tapashi Baggio, Ricardo 3-Methyl-5-methylsulfanyl-1,3,4-thiadiazole-2(3H)-thione |
title | 3-Methyl-5-methylsulfanyl-1,3,4-thiadiazole-2(3H)-thione |
title_full | 3-Methyl-5-methylsulfanyl-1,3,4-thiadiazole-2(3H)-thione |
title_fullStr | 3-Methyl-5-methylsulfanyl-1,3,4-thiadiazole-2(3H)-thione |
title_full_unstemmed | 3-Methyl-5-methylsulfanyl-1,3,4-thiadiazole-2(3H)-thione |
title_short | 3-Methyl-5-methylsulfanyl-1,3,4-thiadiazole-2(3H)-thione |
title_sort | 3-methyl-5-methylsulfanyl-1,3,4-thiadiazole-2(3h)-thione |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3470395/ https://www.ncbi.nlm.nih.gov/pubmed/23125808 http://dx.doi.org/10.1107/S1600536812040147 |
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