Information card for entry 1505648

Structure parameters

• Common name: 2007ms02jh02d
• Chemical name: (S)-3-amino-1,1,1-trifluoro-2-phenyl-propan-2-ol
• Formula: C9 H10 F3 N O
• Calculated formula: C9 H10 F3 N O
• SMILES: [C@](O)(C(F)(F)F)(CN)c1ccccc1
• Title of publication: Direct, catalytic enantioselective nitroaldol (Henry) reaction of trifluoromethyl ketones: an asymmetric entry to alpha-trifluoromethyl-substituted quaternary carbons.
• Authors of publication: Tur, Fernando; Saá, José M
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 5079 - 5082
• a: 7.2483 ± 0.0004 Å
• b: 5.7003 ± 0.0003 Å
• c: 10.8181 ± 0.0006 Å
• α: 90°
• β: 94.877 ± 0.003°
• γ: 90°
• Cell volume: 445.36 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No