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4,4-Dimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-11H-pyrrolo[3,4-c]pyrano[5,6-c]chromen-11-one 0.125-hydrate
In the title compound, C(23)H(23)NO(5)S·0.125H(2)O, the pyrrolidine ring has a twist conformation and the dihydropyran ring adopts a half-chair conformation; the two rings are cis-fused. The molecule adopts a folded conformation. The sulfonyl-bound phenyl ring and the pyran ring of the coumarin ri...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2009
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2971430/ https://www.ncbi.nlm.nih.gov/pubmed/21578517 http://dx.doi.org/10.1107/S1600536809044730 |
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author | Chinnakali, K. Sudha, D. Jayagobi, M. Raghunathan, R. Fun, Hoong-Kun |
author_facet | Chinnakali, K. Sudha, D. Jayagobi, M. Raghunathan, R. Fun, Hoong-Kun |
author_sort | Chinnakali, K. |
collection | PubMed |
description | In the title compound, C(23)H(23)NO(5)S·0.125H(2)O, the pyrrolidine ring has a twist conformation and the dihydropyran ring adopts a half-chair conformation; the two rings are cis-fused. The molecule adopts a folded conformation. The sulfonyl-bound phenyl ring and the pyran ring of the coumarin ring system are stacked over one another, with a centroid–centroid distance of 3.7470 (7) Å; the dihedral angle between the two rings is 18.93 (2)°. An intramolecular C—H⋯O hydrogen bond is observed. The solvent water molecule, lying on a twofold rotation axis, is only partially occupied with an occupancy of 0.125 (relative occupancy with respect to the main molecule) and is involved in O—H⋯O and C—H⋯O hydrogen bonding. |
format | Text |
id | pubmed-2971430 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2009 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29714302010-12-30 4,4-Dimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-11H-pyrrolo[3,4-c]pyrano[5,6-c]chromen-11-one 0.125-hydrate Chinnakali, K. Sudha, D. Jayagobi, M. Raghunathan, R. Fun, Hoong-Kun Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(23)H(23)NO(5)S·0.125H(2)O, the pyrrolidine ring has a twist conformation and the dihydropyran ring adopts a half-chair conformation; the two rings are cis-fused. The molecule adopts a folded conformation. The sulfonyl-bound phenyl ring and the pyran ring of the coumarin ring system are stacked over one another, with a centroid–centroid distance of 3.7470 (7) Å; the dihedral angle between the two rings is 18.93 (2)°. An intramolecular C—H⋯O hydrogen bond is observed. The solvent water molecule, lying on a twofold rotation axis, is only partially occupied with an occupancy of 0.125 (relative occupancy with respect to the main molecule) and is involved in O—H⋯O and C—H⋯O hydrogen bonding. International Union of Crystallography 2009-10-31 /pmc/articles/PMC2971430/ /pubmed/21578517 http://dx.doi.org/10.1107/S1600536809044730 Text en © Chinnakali 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 Chinnakali, K. Sudha, D. Jayagobi, M. Raghunathan, R. Fun, Hoong-Kun 4,4-Dimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-11H-pyrrolo[3,4-c]pyrano[5,6-c]chromen-11-one 0.125-hydrate |
title | 4,4-Dimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-11H-pyrrolo[3,4-c]pyrano[5,6-c]chromen-11-one 0.125-hydrate |
title_full | 4,4-Dimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-11H-pyrrolo[3,4-c]pyrano[5,6-c]chromen-11-one 0.125-hydrate |
title_fullStr | 4,4-Dimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-11H-pyrrolo[3,4-c]pyrano[5,6-c]chromen-11-one 0.125-hydrate |
title_full_unstemmed | 4,4-Dimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-11H-pyrrolo[3,4-c]pyrano[5,6-c]chromen-11-one 0.125-hydrate |
title_short | 4,4-Dimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-11H-pyrrolo[3,4-c]pyrano[5,6-c]chromen-11-one 0.125-hydrate |
title_sort | 4,4-dimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-11h-pyrrolo[3,4-c]pyrano[5,6-c]chromen-11-one 0.125-hydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2971430/ https://www.ncbi.nlm.nih.gov/pubmed/21578517 http://dx.doi.org/10.1107/S1600536809044730 |
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