Information card for entry 1554582

Structure parameters

• Formula: C16 H14 F3 N O4 S
• Calculated formula: C16 H14 F3 N O4 S
• SMILES: S1(=O)(=O)N2[C@@H]3[C@](O[C@@]2(c2c1ccc(c2)C)C(F)(F)F)(C=CC(=O)C3)C
• Title of publication: Asymmetric synthesis of fluoroalkylated N,O-ketals via an organocatalytic dehydration/aminalization/aza-Michael desymmetrization
• Authors of publication: Gui, Yang; Liang, Xinping; Li, Yanan; Li, Kuiliang; Zha, Zhenggen; Wang, Zhiyong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 942
• a: 7.9193 ± 0.0001 Å
• b: 15.3744 ± 0.0002 Å
• c: 16.4929 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2008.08 ± 0.04 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No