Information card for entry 2223656

Structure parameters

• Chemical name: 4,4-Dimethyl-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>]chromen-11-one 0.125-hydrate
• Formula: C23 H23.25 N O5.125 S
• Calculated formula: C23 H23.25 N O5.125 S
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)c1c(OC2(C)C)c2ccccc2oc1=O)c1ccc(cc1)C.O.S(=O)(=O)(N1C[C@@H]2[C@H](C1)c1c(OC2(C)C)c2ccccc2oc1=O)c1ccc(cc1)C.O
• Title of publication: 4,4-Dimethyl-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>]chromen-11-one 0.125-hydrate
• 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: 11
• Pages of publication: o2943 - o2944
• a: 15.1932 ± 0.0002 Å
• b: 15.1932 ± 0.0002 Å
• c: 17.718 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4089.9 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes