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2-Methyl-5-[(3-methyl-4-nitro­benz­yl)sulfan­yl]-1,3,4-thia­diazole

The mol­ecule of the title thia­diazole derivative, C(11)H(11)N(3)O(2)S(2), has a butterfly-like structure and the whole mol­ecule is disordered with a site-occupancy ratio of 0.629 (4):0.371 (4). The mol­ecule is disordered in such a way that the 3-methyl-4-nitro­phenyl units of the major and minor...

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Autores principales: Fun, Hoong-Kun, Chantrapromma, Suchada, Chandrakantha, B., Isloor, Arun M., Shetty, Prakash
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3050181/
https://www.ncbi.nlm.nih.gov/pubmed/21522706
http://dx.doi.org/10.1107/S1600536810052505
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author Fun, Hoong-Kun
Chantrapromma, Suchada
Chandrakantha, B.
Isloor, Arun M.
Shetty, Prakash
author_facet Fun, Hoong-Kun
Chantrapromma, Suchada
Chandrakantha, B.
Isloor, Arun M.
Shetty, Prakash
author_sort Fun, Hoong-Kun
collection PubMed
description The mol­ecule of the title thia­diazole derivative, C(11)H(11)N(3)O(2)S(2), has a butterfly-like structure and the whole mol­ecule is disordered with a site-occupancy ratio of 0.629 (4):0.371 (4). The mol­ecule is disordered in such a way that the 3-methyl-4-nitro­phenyl units of the major and minor components are approximately related by 180° rotation around the C—N bond axis. The dihedral angle between the 1,3,4-thia­diazole and benzene rings is 70.8 (4)° in the major component and 74.9 (6)° in the minor component. In the crystal, mol­ecules are arranged into screw chains along the c axis. These chains are stacked along the b axis. Weak inter­molecular C—H⋯O and C—H⋯π inter­actions and a short C⋯O contact [3.005 (7) Å] are present.
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spelling pubmed-30501812011-04-26 2-Methyl-5-[(3-methyl-4-nitro­benz­yl)sulfan­yl]-1,3,4-thia­diazole Fun, Hoong-Kun Chantrapromma, Suchada Chandrakantha, B. Isloor, Arun M. Shetty, Prakash Acta Crystallogr Sect E Struct Rep Online Organic Papers The mol­ecule of the title thia­diazole derivative, C(11)H(11)N(3)O(2)S(2), has a butterfly-like structure and the whole mol­ecule is disordered with a site-occupancy ratio of 0.629 (4):0.371 (4). The mol­ecule is disordered in such a way that the 3-methyl-4-nitro­phenyl units of the major and minor components are approximately related by 180° rotation around the C—N bond axis. The dihedral angle between the 1,3,4-thia­diazole and benzene rings is 70.8 (4)° in the major component and 74.9 (6)° in the minor component. In the crystal, mol­ecules are arranged into screw chains along the c axis. These chains are stacked along the b axis. Weak inter­molecular C—H⋯O and C—H⋯π inter­actions and a short C⋯O contact [3.005 (7) Å] are present. International Union of Crystallography 2010-12-24 /pmc/articles/PMC3050181/ /pubmed/21522706 http://dx.doi.org/10.1107/S1600536810052505 Text en © Fun et al. 2011 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
Fun, Hoong-Kun
Chantrapromma, Suchada
Chandrakantha, B.
Isloor, Arun M.
Shetty, Prakash
2-Methyl-5-[(3-methyl-4-nitro­benz­yl)sulfan­yl]-1,3,4-thia­diazole
title 2-Methyl-5-[(3-methyl-4-nitro­benz­yl)sulfan­yl]-1,3,4-thia­diazole
title_full 2-Methyl-5-[(3-methyl-4-nitro­benz­yl)sulfan­yl]-1,3,4-thia­diazole
title_fullStr 2-Methyl-5-[(3-methyl-4-nitro­benz­yl)sulfan­yl]-1,3,4-thia­diazole
title_full_unstemmed 2-Methyl-5-[(3-methyl-4-nitro­benz­yl)sulfan­yl]-1,3,4-thia­diazole
title_short 2-Methyl-5-[(3-methyl-4-nitro­benz­yl)sulfan­yl]-1,3,4-thia­diazole
title_sort 2-methyl-5-[(3-methyl-4-nitro­benz­yl)sulfan­yl]-1,3,4-thia­diazole
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3050181/
https://www.ncbi.nlm.nih.gov/pubmed/21522706
http://dx.doi.org/10.1107/S1600536810052505
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