Information card for entry 7117281

Structure parameters

• Formula: C15 H21 N O3 S
• Calculated formula: C15 H21 N O3 S
• SMILES: S(=O)(=O)(N1CCC[C@@]21CCC[C@@H]2O)c1ccc(cc1)C
• Title of publication: The design of a spiro-pyrrolidine organocatalyst and its application to catalytic asymmetric Michael addition for the construction of all-carbon quaternary centers
• Authors of publication: Jin-Miao Tian; Yong-Hai Yuan; Yong-Qiang Tu; Fu-Min Zhang; Xiao-Bo Zhang; Shi-Heng Zhang; Shao-Hua Wang; Xiao-Ming Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 9979
• a: 7.89498 ± 0.00015 Å
• b: 11.4535 ± 0.0002 Å
• c: 16.5401 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1495.64 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No