Information card for entry 1546354

Structure parameters

• Formula: C13 H15 F3 N2 O4 S2
• Calculated formula: C13 H15 F3 N2 O4 S2
• SMILES: S(=O)(=O)(N1[C@@H]([C@@H](SC(F)(F)F)C)CCC1)c1ccc(N(=O)=O)cc1
• Title of publication: Chiral Selenide-Catalyzed Enantioselective Construction of Saturated Trifluoromethylthiolated Azaheterocycles
• Authors of publication: Luo, Jie; Liu, Yannan; Zhao, Xiaodan
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 6.3432 ± 0.0002 Å
• b: 12.8646 ± 0.0006 Å
• c: 20.0976 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1640.02 ± 0.11 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0568
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0667
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No