Information card for entry 7152094

Structure parameters

• Formula: C24 H22 O6 S2
• Calculated formula: C24 H22 O6 S2
• SMILES: S(=O)(=O)(C(S(=O)(=O)c1ccccc1)[C@H](c1ccccc1)C(=C)C(=O)OC)c1ccccc1
• Title of publication: Enantioselective organocatalytic asymmetric allylic alkylation. Bis(phenylsulfonyl)methane addition to MBH carbonates.
• Authors of publication: Companyó, Xavier; Valero, Guillem; Ceban, Victor; Calvet, Teresa; Font-Bardía, Mercé; Moyano, Albert; Rios, Ramon
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 7986 - 7989
• a: 5.919 ± 0.003 Å
• b: 14.531 ± 0.005 Å
• c: 25.735 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2213.4 ± 1.7 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No