4,4-Dimethyl-2-tosyl-1,2,3,3a,4,11b-hexa-hydro-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 dihydro-pyran ring adopts a half-chair conformation; the two rings are cis-fused. The mol-ecule adopts a folded conformation. The sulfonyl-bound phenyl ring and the pyran ring of the coumarin ri...
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| Published in | Acta crystallographica. Section E, Structure reports online Vol. 65; no. Pt 11; pp. o2943 - o2944 |
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| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
International Union of Crystallography
31.10.2009
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| Subjects | |
| Online Access | Get full text |
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| Abstract | In the title compound, C(23)H(23)NO(5)S·0.125H(2)O, the pyrrolidine ring has a twist conformation and the dihydro-pyran ring adopts a half-chair conformation; the two rings are cis-fused. The mol-ecule 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 intra-molecular C-H⋯O hydrogen bond is observed. The solvent water mol-ecule, 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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| AbstractList | In the title compound, C(23)H(23)NO(5)S·0.125H(2)O, the pyrrolidine ring has a twist conformation and the dihydro-pyran ring adopts a half-chair conformation; the two rings are cis-fused. The mol-ecule 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 intra-molecular C-H⋯O hydrogen bond is observed. The solvent water mol-ecule, 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. 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. |
| Author | Sudha, D Jayagobi, M Fun, Hoong-Kun Chinnakali, K Raghunathan, R |
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| References | 11497276 - Anticancer Res. 2001 May-Jun;21(3B):1905-11 18156677 - Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22 16513358 - Bioorg Med Chem. 2006 Jul 1;14(13):4610-26 19171970 - Acta Crystallogr D Biol Crystallogr. 2009 Feb;65(Pt 2):148-55 8795272 - Chem Pharm Bull (Tokyo). 1996 Aug;44(8):1535-9 19635670 - Bioorg Med Chem. 2009 Aug 15;17(16):6137-43 9475044 - Indian J Exp Biol. 1997 Oct;35(10):1080-3 |
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| Snippet | In the title compound, C(23)H(23)NO(5)S·0.125H(2)O, the pyrrolidine ring has a twist conformation and the dihydro-pyran ring adopts a half-chair conformation;... 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;... |
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| Title | 4,4-Dimethyl-2-tosyl-1,2,3,3a,4,11b-hexa-hydro-11H-pyrrolo[3,4-c]pyrano[5,6-c]chromen-11-one 0.125-hydrate |
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