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Crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexa­hydro-6H,11aH-thio­chromeno[3,4-b]pyrrolizine-6a-­carbox­ylate

In the title compound, C(22)H(23)NO(2)S, the inner pyrrolidine ring (A) adopts an envelope conformation with the methine C atom opposite the fused C—N bond as the flap. The thio­pyran ring (C) has a half-chair conformation and its mean plane is inclined to the fused benzene ring by 1.74 (11)°, and b...

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Autores principales: Savithri, M. P., Suresh, M., Raghunathan, R., Raja, R., SubbiahPandi, A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4571432/
https://www.ncbi.nlm.nih.gov/pubmed/26396832
http://dx.doi.org/10.1107/S2056989015014024
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author Savithri, M. P.
Suresh, M.
Raghunathan, R.
Raja, R.
SubbiahPandi, A.
author_facet Savithri, M. P.
Suresh, M.
Raghunathan, R.
Raja, R.
SubbiahPandi, A.
author_sort Savithri, M. P.
collection PubMed
description In the title compound, C(22)H(23)NO(2)S, the inner pyrrolidine ring (A) adopts an envelope conformation with the methine C atom opposite the fused C—N bond as the flap. The thio­pyran ring (C) has a half-chair conformation and its mean plane is inclined to the fused benzene ring by 1.74 (11)°, and by 60.52 (11)° to the mean plane of pyrrolidine ring A. In the outer pyrrolidine ring (B), the C atom opposite the fused C—N bond is disordered [site-occupancy ratio = 0.427 (13):0.573 (13)] and both rings have envelope conformations, with the disordered C atom as the flap. The planes of the phenyl ring and the benzene ring of the thio­chromane unit are inclined to one another by 65.52 (14)°. In the crystal, mol­ecules are linked by a pair of C—H⋯O hydrogen bonds forming inversion dimers.
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spelling pubmed-45714322015-09-22 Crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexa­hydro-6H,11aH-thio­chromeno[3,4-b]pyrrolizine-6a-­carbox­ylate Savithri, M. P. Suresh, M. Raghunathan, R. Raja, R. SubbiahPandi, A. Acta Crystallogr E Crystallogr Commun Data Reports In the title compound, C(22)H(23)NO(2)S, the inner pyrrolidine ring (A) adopts an envelope conformation with the methine C atom opposite the fused C—N bond as the flap. The thio­pyran ring (C) has a half-chair conformation and its mean plane is inclined to the fused benzene ring by 1.74 (11)°, and by 60.52 (11)° to the mean plane of pyrrolidine ring A. In the outer pyrrolidine ring (B), the C atom opposite the fused C—N bond is disordered [site-occupancy ratio = 0.427 (13):0.573 (13)] and both rings have envelope conformations, with the disordered C atom as the flap. The planes of the phenyl ring and the benzene ring of the thio­chromane unit are inclined to one another by 65.52 (14)°. In the crystal, mol­ecules are linked by a pair of C—H⋯O hydrogen bonds forming inversion dimers. International Union of Crystallography 2015-07-31 /pmc/articles/PMC4571432/ /pubmed/26396832 http://dx.doi.org/10.1107/S2056989015014024 Text en © Savithri et al. 2015 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 Data Reports
Savithri, M. P.
Suresh, M.
Raghunathan, R.
Raja, R.
SubbiahPandi, A.
Crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexa­hydro-6H,11aH-thio­chromeno[3,4-b]pyrrolizine-6a-­carbox­ylate
title Crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexa­hydro-6H,11aH-thio­chromeno[3,4-b]pyrrolizine-6a-­carbox­ylate
title_full Crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexa­hydro-6H,11aH-thio­chromeno[3,4-b]pyrrolizine-6a-­carbox­ylate
title_fullStr Crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexa­hydro-6H,11aH-thio­chromeno[3,4-b]pyrrolizine-6a-­carbox­ylate
title_full_unstemmed Crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexa­hydro-6H,11aH-thio­chromeno[3,4-b]pyrrolizine-6a-­carbox­ylate
title_short Crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexa­hydro-6H,11aH-thio­chromeno[3,4-b]pyrrolizine-6a-­carbox­ylate
title_sort crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexa­hydro-6h,11ah-thio­chromeno[3,4-b]pyrrolizine-6a-­carbox­ylate
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4571432/
https://www.ncbi.nlm.nih.gov/pubmed/26396832
http://dx.doi.org/10.1107/S2056989015014024
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