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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...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2010
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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. |
format | Text |
id | pubmed-3050181 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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