Information card for entry 7155971

Structure parameters

• Formula: C15 H22 F3 N O2 S
• Calculated formula: C15 H22 F3 N O2 S
• SMILES: S(N[C@@](c1ccccc1)(C(F)(F)F)CCCO)(=O)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: 8.1745 ± 0.0005 Å
• b: 10.1237 ± 0.0006 Å
• c: 20.5314 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1699.1 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0312
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No