Cargando…

(6aS,11aR,11cS)-8-Sulfanylidene-2,3,5,6,6a,7,11,11a,11b,11c-decahydro-3a,7a-diaza-1H,4H-benzo[de]anthracen-3a-ium chloride hemihydrate

The title compound, C(15)H(23)N(2)S(+)·Cl(−)·0.5H(2)O, was prepared from (6aS,11aR,11cS)-2,3,5,6,6a,7,11,11a,11b,11c-deca­hydro-3a,7a-diaza-1H,4H-benzo[de]anthracene-8-one (sophocarpine) and Lawesson’s reagent. The thione-substituted ring is in an envelope conformation and the three other six-member...

Descripción completa

Detalles Bibliográficos
Autores principales: Wang, Liang, Zhang, Chun-Mei, Guo, Jun-Xiang, Wu, Qiu-Ye, Hu, Hong-Gang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3151885/
https://www.ncbi.nlm.nih.gov/pubmed/21837131
http://dx.doi.org/10.1107/S160053681100972X
_version_ 1782209678416019456
author Wang, Liang
Zhang, Chun-Mei
Guo, Jun-Xiang
Wu, Qiu-Ye
Hu, Hong-Gang
author_facet Wang, Liang
Zhang, Chun-Mei
Guo, Jun-Xiang
Wu, Qiu-Ye
Hu, Hong-Gang
author_sort Wang, Liang
collection PubMed
description The title compound, C(15)H(23)N(2)S(+)·Cl(−)·0.5H(2)O, was prepared from (6aS,11aR,11cS)-2,3,5,6,6a,7,11,11a,11b,11c-deca­hydro-3a,7a-diaza-1H,4H-benzo[de]anthracene-8-one (sophocarpine) and Lawesson’s reagent. The thione-substituted ring is in an envelope conformation and the three other six-membered rings are in chair conformations. In the crystal, anions and cations are linked by N—H⋯Cl and weak C—H⋯Cl hydrogen bonds. One 0.5-occupancy solvent water mol­ecule lies on a twofold rotation axis and another 0.25-occupancy solvent water mol­ecule is in a general position. The H atoms of these water mol­ecules were not located or included in the refinement.
format Online
Article
Text
id pubmed-3151885
institution National Center for Biotechnology Information
language English
publishDate 2011
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-31518852011-08-11 (6aS,11aR,11cS)-8-Sulfanylidene-2,3,5,6,6a,7,11,11a,11b,11c-decahydro-3a,7a-diaza-1H,4H-benzo[de]anthracen-3a-ium chloride hemihydrate Wang, Liang Zhang, Chun-Mei Guo, Jun-Xiang Wu, Qiu-Ye Hu, Hong-Gang Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(15)H(23)N(2)S(+)·Cl(−)·0.5H(2)O, was prepared from (6aS,11aR,11cS)-2,3,5,6,6a,7,11,11a,11b,11c-deca­hydro-3a,7a-diaza-1H,4H-benzo[de]anthracene-8-one (sophocarpine) and Lawesson’s reagent. The thione-substituted ring is in an envelope conformation and the three other six-membered rings are in chair conformations. In the crystal, anions and cations are linked by N—H⋯Cl and weak C—H⋯Cl hydrogen bonds. One 0.5-occupancy solvent water mol­ecule lies on a twofold rotation axis and another 0.25-occupancy solvent water mol­ecule is in a general position. The H atoms of these water mol­ecules were not located or included in the refinement. International Union of Crystallography 2011-06-18 /pmc/articles/PMC3151885/ /pubmed/21837131 http://dx.doi.org/10.1107/S160053681100972X Text en © Wang 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
Wang, Liang
Zhang, Chun-Mei
Guo, Jun-Xiang
Wu, Qiu-Ye
Hu, Hong-Gang
(6aS,11aR,11cS)-8-Sulfanylidene-2,3,5,6,6a,7,11,11a,11b,11c-decahydro-3a,7a-diaza-1H,4H-benzo[de]anthracen-3a-ium chloride hemihydrate
title (6aS,11aR,11cS)-8-Sulfanylidene-2,3,5,6,6a,7,11,11a,11b,11c-decahydro-3a,7a-diaza-1H,4H-benzo[de]anthracen-3a-ium chloride hemihydrate
title_full (6aS,11aR,11cS)-8-Sulfanylidene-2,3,5,6,6a,7,11,11a,11b,11c-decahydro-3a,7a-diaza-1H,4H-benzo[de]anthracen-3a-ium chloride hemihydrate
title_fullStr (6aS,11aR,11cS)-8-Sulfanylidene-2,3,5,6,6a,7,11,11a,11b,11c-decahydro-3a,7a-diaza-1H,4H-benzo[de]anthracen-3a-ium chloride hemihydrate
title_full_unstemmed (6aS,11aR,11cS)-8-Sulfanylidene-2,3,5,6,6a,7,11,11a,11b,11c-decahydro-3a,7a-diaza-1H,4H-benzo[de]anthracen-3a-ium chloride hemihydrate
title_short (6aS,11aR,11cS)-8-Sulfanylidene-2,3,5,6,6a,7,11,11a,11b,11c-decahydro-3a,7a-diaza-1H,4H-benzo[de]anthracen-3a-ium chloride hemihydrate
title_sort (6as,11ar,11cs)-8-sulfanylidene-2,3,5,6,6a,7,11,11a,11b,11c-decahydro-3a,7a-diaza-1h,4h-benzo[de]anthracen-3a-ium chloride hemihydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3151885/
https://www.ncbi.nlm.nih.gov/pubmed/21837131
http://dx.doi.org/10.1107/S160053681100972X
work_keys_str_mv AT wangliang 6as11ar11cs8sulfanylidene23566a71111a11b11cdecahydro3a7adiaza1h4hbenzodeanthracen3aiumchloridehemihydrate
AT zhangchunmei 6as11ar11cs8sulfanylidene23566a71111a11b11cdecahydro3a7adiaza1h4hbenzodeanthracen3aiumchloridehemihydrate
AT guojunxiang 6as11ar11cs8sulfanylidene23566a71111a11b11cdecahydro3a7adiaza1h4hbenzodeanthracen3aiumchloridehemihydrate
AT wuqiuye 6as11ar11cs8sulfanylidene23566a71111a11b11cdecahydro3a7adiaza1h4hbenzodeanthracen3aiumchloridehemihydrate
AT huhonggang 6as11ar11cs8sulfanylidene23566a71111a11b11cdecahydro3a7adiaza1h4hbenzodeanthracen3aiumchloridehemihydrate