Information card for entry 7155975

Structure parameters

• Formula: C11 H20 F3 N O2 S
• Calculated formula: C11 H20 F3 N O2 S
• SMILES: S(=O)(N[C@](C(F)(F)F)(C)[C@@H](CO)C=C)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: 11.039 ± 0.005 Å
• b: 12.316 ± 0.005 Å
• c: 21.359 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2903.9 ± 1.9 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No