Information card for entry 1566684

Structure parameters

• Formula: C17 H26 F6 N3 O7 S2
• Calculated formula: C17 H26 F6 N3 O7 S2
• 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: 11.0402 ± 0.0009 Å
• b: 9.5966 ± 0.0008 Å
• c: 12.5085 ± 0.001 Å
• α: 90°
• β: 115.079 ± 0.002°
• γ: 90°
• Cell volume: 1200.32 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No