Information card for entry 1566685

Structure parameters

• Formula: C16 H20 N2 O6 S
• Calculated formula: C16 H20 N2 O6 S
• SMILES: S1(=O)(=O)N[C@@](C(=O)OC)(c2c1ccc(OC)c2)[C@@H]1C(=N\O)\CCCC1
• Title of publication: Water Enables Diastereodivergency in Bispidine-Based Chiral Amine-Catalyzed Asymmetric Mannich Reaction of Cyclic N-Sulfonyl Ketimines with Ketones
• Authors of publication: Li, Gonglin; Zhang, Yan; Zeng, Hongkun; Feng, Xiaoming; Su, Zhishan; Lin, Lili
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 8.1051 ± 0.0004 Å
• b: 14.1921 ± 0.0006 Å
• c: 15.2659 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1756.01 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No