Cargando…
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...
Autores principales: | , , , , |
---|---|
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 |
_version_ | 1782390340613832704 |
---|---|
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. |
format | Online Article Text |
id | pubmed-4571432 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT savithrimp crystalstructureofmethyl7phenyl6a77a8910hexahydro6h11ahthiochromeno34bpyrrolizine6acarboxylate AT sureshm crystalstructureofmethyl7phenyl6a77a8910hexahydro6h11ahthiochromeno34bpyrrolizine6acarboxylate AT raghunathanr crystalstructureofmethyl7phenyl6a77a8910hexahydro6h11ahthiochromeno34bpyrrolizine6acarboxylate AT rajar crystalstructureofmethyl7phenyl6a77a8910hexahydro6h11ahthiochromeno34bpyrrolizine6acarboxylate AT subbiahpandia crystalstructureofmethyl7phenyl6a77a8910hexahydro6h11ahthiochromeno34bpyrrolizine6acarboxylate |