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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...

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Detalles Bibliográficos
Autores principales: Zhang, Hai-Yan, Wu, Jian-Rong, Wang, Xiang-Shan
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
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.
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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
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