Information card for entry 2216165

Structure parameters

• Chemical name: cis-4,4,10-Trimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro- 11H-pyrrolo[3,4-<i>c</i>]pyrano[5,6-<i>c</i>]quinolin-11-one hemihydrate
• Formula: C24 H27 N2 O4.5 S
• Calculated formula: C24 H27 N2 O4.5 S
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)c1c(OC2(C)C)c2ccccc2n(c1=O)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2[C@@H](C1)c1c(OC2(C)C)c2ccccc2n(c1=O)C)c1ccc(cc1)C.O.S(=O)(=O)(N1C[C@H]2[C@@H](C1)c1c(OC2(C)C)c2ccccc2n(c1=O)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]2[C@H](C1)c1c(OC2(C)C)c2ccccc2n(c1=O)C)c1ccc(cc1)C.O
• Title of publication: <i>cis</i>-4,4,10-Trimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-11<i>H</i>-pyrrolo[3,4-<i>c</i>]pyrano[5,6-<i>c</i>]quinolin-11-one hemihydrate
• Authors of publication: K. Chinnakali; D. Sudha; M. Jayagopi; R. Raghunathan; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4489 - o4490
• a: 15.1413 ± 0.0003 Å
• b: 14.7008 ± 0.0003 Å
• c: 20.9973 ± 0.0004 Å
• α: 90°
• β: 111.336 ± 0.001°
• γ: 90°
• Cell volume: 4353.45 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes