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, C40H34N4O3·0.75H2O, 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 b...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2013-08-01
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| Series: | Acta Crystallographica Section E |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S160053681301773X |
| _version_ | 1819279304590098432 |
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| author | K. Sethusankar B. S. R. Reddy J. Haribabu D. Kathirvelan G. Jagadeesan |
| author_facet | K. Sethusankar B. S. R. Reddy J. Haribabu D. Kathirvelan G. Jagadeesan |
| author_sort | K. Sethusankar |
| collection | DOAJ |
| description | In the central aza-bicyclooctane unit of the title compound, C40H34N4O3·0.75H2O, 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. |
| first_indexed | 2024-12-24T00:25:47Z |
| format | Article |
| id | doaj.art-1f5e0da49c5a46569a35976c42f832d2 |
| institution | Directory Open Access Journal |
| issn | 1600-5368 |
| language | English |
| last_indexed | 2024-12-24T00:25:47Z |
| publishDate | 2013-08-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E |
| spelling | doaj.art-1f5e0da49c5a46569a35976c42f832d22022-12-21T17:24:26ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682013-08-01698o1194o119510.1107/S160053681301773X1′-(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-hydrateK. SethusankarB. S. R. ReddyJ. HaribabuD. KathirvelanG. JagadeesanIn the central aza-bicyclooctane unit of the title compound, C40H34N4O3·0.75H2O, 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.http://scripts.iucr.org/cgi-bin/paper?S160053681301773X |
| spellingShingle | K. Sethusankar B. S. R. Reddy J. Haribabu D. Kathirvelan G. Jagadeesan 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 Acta Crystallographica Section E |
| 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 8242 1 3 diphenyl 1h pyrazol 4 yl 1 8242 8242 prop 2 en 1 yl 2 8242 3 8242 5 8242 6 8242 7 8242 7a hexahydro 1 8242 h dispiro 1 benzopyran 3 2 8242 pyrrolizine 3 8242 3 8242 8242 indoline 2 8242 8242 4 dione 0 75 hydrate |
| url | http://scripts.iucr.org/cgi-bin/paper?S160053681301773X |
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