Information card for entry 7151657

Structure parameters

• Common name: (S)-2-methyl-N-((S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl) propane-2-sulfinamide
• Chemical name: (S)-2-methyl-N-((S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl) propane-2-sulfinamide
• Formula: C14 H18 F3 N O2 S
• Calculated formula: C14 H18 F3 N O2 S
• SMILES: c1(ccccc1)C(=O)C[C@@H](C(F)(F)F)NS(C(C)(C)C)=O
• Title of publication: A facile process for the asymmetric synthesis of β-trifluoromethylated β-amino ketones via addition of ketone enolates to sulfinylimine.
• Authors of publication: Mei, Haibo; Xiong, Yiwen; Han, Jianlin; Pan, Yi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 1402 - 1406
• a: 10.9351 ± 0.0014 Å
• b: 11.7459 ± 0.0015 Å
• c: 24.978 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3208.2 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No