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6-Amino-8-(2-bromophenyl)-1,7,8,8a-tetrahydro-3H-isothiochromene-5,7,7-tricarbonitrile dimethylformamide solvate
In the title compound, C(18)H(13)BrN(4)S·C(3)H(7)NO, the thiopyran ring and the adjacent six-numbered ring adopt distorted boat conformations. The molecules, lying about inversion centers, form hydrogen-bonded dimers involving one of the H atoms on the amino group with the N atom of a cyano group...
Autores principales: | , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2009
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2971116/ https://www.ncbi.nlm.nih.gov/pubmed/21578244 http://dx.doi.org/10.1107/S1600536809039105 |
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author | Zhang, Hai-Yan Wu, Jian-Rong Wang, Xiang-Shan |
author_facet | Zhang, Hai-Yan Wu, Jian-Rong Wang, Xiang-Shan |
author_sort | Zhang, Hai-Yan |
collection | PubMed |
description | In the title compound, C(18)H(13)BrN(4)S·C(3)H(7)NO, the thiopyran ring and the adjacent six-numbered ring adopt distorted boat conformations. The molecules, lying about inversion centers, form hydrogen-bonded dimers involving one of the H atoms on the amino group with the N atom of a cyano group of an adjacent molecule, resulting in a 12-membered ring system [R (2) (2)(12) ring motif]. The other H atom of the amino group forms an intermolecular hydrogen bond with the O atom of the dimethylformamide (DMF) molecule. Another lone pair of electrons on the same carbonyl O atom of DMF molecule forms a non-classical C—H⋯O intermolecular hydrogen bond, resulting in a chain of molecules. |
format | Text |
id | pubmed-2971116 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2009 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29711162010-12-30 6-Amino-8-(2-bromophenyl)-1,7,8,8a-tetrahydro-3H-isothiochromene-5,7,7-tricarbonitrile dimethylformamide solvate Zhang, Hai-Yan Wu, Jian-Rong Wang, Xiang-Shan Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(18)H(13)BrN(4)S·C(3)H(7)NO, the thiopyran ring and the adjacent six-numbered ring adopt distorted boat conformations. The molecules, lying about inversion centers, form hydrogen-bonded dimers involving one of the H atoms on the amino group with the N atom of a cyano group of an adjacent molecule, resulting in a 12-membered ring system [R (2) (2)(12) ring motif]. The other H atom of the amino group forms an intermolecular hydrogen bond with the O atom of the dimethylformamide (DMF) molecule. Another lone pair of electrons on the same carbonyl O atom of DMF molecule forms a non-classical C—H⋯O intermolecular hydrogen bond, resulting in a chain of molecules. International Union of Crystallography 2009-10-03 /pmc/articles/PMC2971116/ /pubmed/21578244 http://dx.doi.org/10.1107/S1600536809039105 Text en © Zhang 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 Zhang, Hai-Yan Wu, Jian-Rong Wang, Xiang-Shan 6-Amino-8-(2-bromophenyl)-1,7,8,8a-tetrahydro-3H-isothiochromene-5,7,7-tricarbonitrile dimethylformamide solvate |
title | 6-Amino-8-(2-bromophenyl)-1,7,8,8a-tetrahydro-3H-isothiochromene-5,7,7-tricarbonitrile dimethylformamide solvate |
title_full | 6-Amino-8-(2-bromophenyl)-1,7,8,8a-tetrahydro-3H-isothiochromene-5,7,7-tricarbonitrile dimethylformamide solvate |
title_fullStr | 6-Amino-8-(2-bromophenyl)-1,7,8,8a-tetrahydro-3H-isothiochromene-5,7,7-tricarbonitrile dimethylformamide solvate |
title_full_unstemmed | 6-Amino-8-(2-bromophenyl)-1,7,8,8a-tetrahydro-3H-isothiochromene-5,7,7-tricarbonitrile dimethylformamide solvate |
title_short | 6-Amino-8-(2-bromophenyl)-1,7,8,8a-tetrahydro-3H-isothiochromene-5,7,7-tricarbonitrile dimethylformamide solvate |
title_sort | 6-amino-8-(2-bromophenyl)-1,7,8,8a-tetrahydro-3h-isothiochromene-5,7,7-tricarbonitrile dimethylformamide solvate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2971116/ https://www.ncbi.nlm.nih.gov/pubmed/21578244 http://dx.doi.org/10.1107/S1600536809039105 |
work_keys_str_mv | AT zhanghaiyan 6amino82bromophenyl1788atetrahydro3hisothiochromene577tricarbonitriledimethylformamidesolvate AT wujianrong 6amino82bromophenyl1788atetrahydro3hisothiochromene577tricarbonitriledimethylformamidesolvate AT wangxiangshan 6amino82bromophenyl1788atetrahydro3hisothiochromene577tricarbonitriledimethylformamidesolvate |