Information card for entry 2222975

Structure parameters

• Chemical name: 1-Ethyl-2-tosyl-4,4,6-trimethyl-2,3,3a,4-tetrahydro-1<i>H</i>- pyrrolo[3,4-<i>c</i>]pyrano[6,5-<i>b</i>]quinoline-11(6<i>H</i>)-one monohydrate
• Formula: C26 H32 N2 O5 S
• Calculated formula: C26 H32 N2 O5 S
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H]([C@@H]1CC)c1c(OC2(C)C)n(c2ccccc2c1=O)C)c1ccc(cc1)C.O.S(=O)(=O)(N1C[C@@H]2[C@@H]([C@H]1CC)c1c(OC2(C)C)n(c2ccccc2c1=O)C)c1ccc(cc1)C.O
• Title of publication: 1-Ethyl-2-tosyl-4,4,6-trimethyl-2,3,3a,4-tetrahydro-1<i>H</i>-pyrrolo[3,4-<i>c</i>]pyrano[6,5-<i>b</i>]quinoline-11(6<i>H</i>)-one monohydrate
• Authors of publication: Chinnakali, K.; Sudha, D.; Jayagobi, M.; Raghunathan, R.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2099 - o2100
• a: 9.6964 ± 0.0002 Å
• b: 10.2315 ± 0.0003 Å
• c: 13.55 ± 0.0003 Å
• α: 92.143 ± 0.001°
• β: 93.142 ± 0.001°
• γ: 115.703 ± 0.001°
• Cell volume: 1206.65 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes