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1′-(1,3-Diphenyl-1H-pyrazol-4-yl)-1′′-(prop-2-en-1-yl)-2′,3′,5′,6′,7′,7a’-hexahydro-1′H-dispiro[1-benzopyran-3,2′-pyrrolizine-3′,3′′-indoline]-2′′,4-dione 0.75-hydrate
In the central aza-bicyclooctane unit of the title compound, C(40)H(34)N(4)O(3)·0.75H(2)O, the peripheral pyrrolidine ring adopts an envelope conformation with the N atom deviating by 0.209 (2) Å, whereas the other pyrrolidine ring adopts a twisted conformation with the bridging N and C atoms devi...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3793707/ https://www.ncbi.nlm.nih.gov/pubmed/24109294 http://dx.doi.org/10.1107/S160053681301773X |
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author | Jagadeesan, G. Kathirvelan, D. Haribabu, J. Reddy, B. S. R. Sethusankar, K. |
author_facet | Jagadeesan, G. Kathirvelan, D. Haribabu, J. Reddy, B. S. R. Sethusankar, K. |
author_sort | Jagadeesan, G. |
collection | PubMed |
description | In the central aza-bicyclooctane unit of the title compound, C(40)H(34)N(4)O(3)·0.75H(2)O, the peripheral pyrrolidine ring adopts an envelope conformation with the N atom deviating by 0.209 (2) Å, whereas the other pyrrolidine ring adopts a twisted conformation with the bridging N and C atoms deviating by −0.218 (2) and 0.236 (3) Å, respectively, from the rest of the ring. The pyrazole ring forms dihedral angles of 42.36 (7) and 24.07 (8)° with its C- and N-attached phenyl groups, respectively. The solvent water molecule has a partial occupancy of 0.75. In the crystal, the water molecules link the fused-ring molecules into chains along the b axis via O—H⋯N and O—H⋯O hydrogen bonds. The crystal packing is further stabilized by C—H⋯π interactions involving a methylene group of the pyran ring and the C-attached benzene ring on the pyrazole ring. |
format | Online Article Text |
id | pubmed-3793707 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-37937072013-10-09 1′-(1,3-Diphenyl-1H-pyrazol-4-yl)-1′′-(prop-2-en-1-yl)-2′,3′,5′,6′,7′,7a’-hexahydro-1′H-dispiro[1-benzopyran-3,2′-pyrrolizine-3′,3′′-indoline]-2′′,4-dione 0.75-hydrate Jagadeesan, G. Kathirvelan, D. Haribabu, J. Reddy, B. S. R. Sethusankar, K. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the central aza-bicyclooctane unit of the title compound, C(40)H(34)N(4)O(3)·0.75H(2)O, the peripheral pyrrolidine ring adopts an envelope conformation with the N atom deviating by 0.209 (2) Å, whereas the other pyrrolidine ring adopts a twisted conformation with the bridging N and C atoms deviating by −0.218 (2) and 0.236 (3) Å, respectively, from the rest of the ring. The pyrazole ring forms dihedral angles of 42.36 (7) and 24.07 (8)° with its C- and N-attached phenyl groups, respectively. The solvent water molecule has a partial occupancy of 0.75. In the crystal, the water molecules link the fused-ring molecules into chains along the b axis via O—H⋯N and O—H⋯O hydrogen bonds. The crystal packing is further stabilized by C—H⋯π interactions involving a methylene group of the pyran ring and the C-attached benzene ring on the pyrazole ring. International Union of Crystallography 2013-07-03 /pmc/articles/PMC3793707/ /pubmed/24109294 http://dx.doi.org/10.1107/S160053681301773X Text en © Jagadeesan et al. 2013 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 Jagadeesan, G. Kathirvelan, D. Haribabu, J. Reddy, B. S. R. Sethusankar, K. 1′-(1,3-Diphenyl-1H-pyrazol-4-yl)-1′′-(prop-2-en-1-yl)-2′,3′,5′,6′,7′,7a’-hexahydro-1′H-dispiro[1-benzopyran-3,2′-pyrrolizine-3′,3′′-indoline]-2′′,4-dione 0.75-hydrate |
title | 1′-(1,3-Diphenyl-1H-pyrazol-4-yl)-1′′-(prop-2-en-1-yl)-2′,3′,5′,6′,7′,7a’-hexahydro-1′H-dispiro[1-benzopyran-3,2′-pyrrolizine-3′,3′′-indoline]-2′′,4-dione 0.75-hydrate |
title_full | 1′-(1,3-Diphenyl-1H-pyrazol-4-yl)-1′′-(prop-2-en-1-yl)-2′,3′,5′,6′,7′,7a’-hexahydro-1′H-dispiro[1-benzopyran-3,2′-pyrrolizine-3′,3′′-indoline]-2′′,4-dione 0.75-hydrate |
title_fullStr | 1′-(1,3-Diphenyl-1H-pyrazol-4-yl)-1′′-(prop-2-en-1-yl)-2′,3′,5′,6′,7′,7a’-hexahydro-1′H-dispiro[1-benzopyran-3,2′-pyrrolizine-3′,3′′-indoline]-2′′,4-dione 0.75-hydrate |
title_full_unstemmed | 1′-(1,3-Diphenyl-1H-pyrazol-4-yl)-1′′-(prop-2-en-1-yl)-2′,3′,5′,6′,7′,7a’-hexahydro-1′H-dispiro[1-benzopyran-3,2′-pyrrolizine-3′,3′′-indoline]-2′′,4-dione 0.75-hydrate |
title_short | 1′-(1,3-Diphenyl-1H-pyrazol-4-yl)-1′′-(prop-2-en-1-yl)-2′,3′,5′,6′,7′,7a’-hexahydro-1′H-dispiro[1-benzopyran-3,2′-pyrrolizine-3′,3′′-indoline]-2′′,4-dione 0.75-hydrate |
title_sort | 1′-(1,3-diphenyl-1h-pyrazol-4-yl)-1′′-(prop-2-en-1-yl)-2′,3′,5′,6′,7′,7a’-hexahydro-1′h-dispiro[1-benzopyran-3,2′-pyrrolizine-3′,3′′-indoline]-2′′,4-dione 0.75-hydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3793707/ https://www.ncbi.nlm.nih.gov/pubmed/24109294 http://dx.doi.org/10.1107/S160053681301773X |
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