Information card for entry 7103446

Structure parameters

• Formula: C14 H17 Cl F3 N O S
• Calculated formula: C14 H17 Cl F3 N O S
• SMILES: S(N[C@@H](\C=C\c1ccc(Cl)cc1)C(F)(F)F)(=O)C(C)(C)C
• Title of publication: Asymmetric synthesis of either diastereomer of trifluoromethylated allylic amines by the selective reduction of trifluoromethyl alpha,beta-unsaturated N-tert-butanesulfinyl ketoimines.
• Authors of publication: Liu, Zhen-Jiang; Liu, Jin-Tao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 41
• Pages of publication: 5233 - 5235
• a: 5.8166 ± 0.0006 Å
• b: 14.9426 ± 0.0016 Å
• c: 18.2981 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1590.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No