Information card for entry 7155972

Structure parameters

• Formula: C12 H22 F3 N O3 S
• Calculated formula: C12 H22 F3 N O3 S
• SMILES: S(=O)(N[C@]([C@@H](C(=O)OC)CC)(C(F)(F)F)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: 7.535 ± 0.005 Å
• b: 10.972 ± 0.005 Å
• c: 9.93 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.961 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 808.6 ± 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: 0.0238
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No