Information card for entry 7155976

Structure parameters

• Formula: C16 H24 F3 N O2 S
• Calculated formula: C16 H24 F3 N O2 S
• SMILES: S(=O)(N[C@@]([C@H](CCO)c1ccccc1)(C)C(F)(F)F)C(C)(C)C
• Title of publication: α-Trifluoromethylated tertiary homoallylic amines: diastereoselective synthesis and conversion into β-aminoesters, γ- and δ-aminoalcohols, azetidines and pyrrolidines
• Authors of publication: Grellepois, Fabienne; Ben Jamaa, Abdelkhalek; Saraiva Rosa, Nathalie
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2017
• a: 9.212 ± 0.005 Å
• b: 9.456 ± 0.005 Å
• c: 10.583 ± 0.005 Å
• α: 90 ± 0.005°
• β: 112.258 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 853.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0206
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No