Information card for entry 1502472

Structure parameters

• Formula: C27 H24 O6 S2
• Calculated formula: C27 H24 O6 S2
• SMILES: S(=O)(=O)(C1(S(=O)(=O)c2ccccc2)[C@@H]2[C@@](OC)(C=CC(=O)C2)c2c(C1)cccc2)c1ccccc1
• Title of publication: Desymmetrization of cyclohexadienones via asymmetric Michael reaction catalyzed by cinchonine-derived urea.
• Authors of publication: Gu, Qing; You, Shu-Li
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5192 - 5195
• a: 10.236 ± 0.004 Å
• b: 7.645 ± 0.003 Å
• c: 14.941 ± 0.007 Å
• α: 90°
• β: 104.633 ± 0.008°
• γ: 90°
• Cell volume: 1131.3 ± 0.8 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No