Information card for entry 1501933

Structure parameters

• Formula: C19 H24 O5 S2
• Calculated formula: C19 H24 O5 S2
• SMILES: c1(ccccc1)S(=O)(=O)C(C[C@@H](CO)CCC)S(=O)(=O)c1ccccc1
• Title of publication: A new class of structurally rigid tricyclic chiral secondary amine organocatalyst: highly enantioselective organocatalytic Michael addition of aldehydes to vinyl sulfones.
• Authors of publication: Xiao, Jian; Lu, Yun-Peng; Liu, Yan-Ling; Wong, Poh-Shen; Loh, Teck-Peng
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 876 - 879
• a: 8.3787 ± 0.0017 Å
• b: 10.986 ± 0.002 Å
• c: 20.823 ± 0.004 Å
• α: 90°
• β: 94.556 ± 0.007°
• γ: 90°
• Cell volume: 1910.7 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.2896
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.2884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No