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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...

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Autores principales: Chinnakali, K., Sudha, D., Jayagobi, M., Raghunathan, R., Fun, Hoong-Kun
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
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.
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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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