Information card for entry 1566683

Structure parameters

• Formula: C16 H19 N O6 S
• Calculated formula: C16 H19 N O6 S
• SMILES: S1(=O)(=O)N[C@@](C(=O)OC)(c2c1ccc(OC)c2)[C@H]1C(=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: 10.1269 ± 0.0006 Å
• b: 8.043 ± 0.0005 Å
• c: 10.8756 ± 0.0007 Å
• α: 90°
• β: 114.408 ± 0.002°
• γ: 90°
• Cell volume: 806.66 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No