Information card for entry 7107556

Structure parameters

• Formula: C15 H12 F3 N O3
• Calculated formula: C15 H12 F3 N O3
• SMILES: FC(F)(F)[C@@H](CC(=O)c1ccc2ccccc2c1)CN(=O)=O
• Title of publication: Catalytic enantioselective synthesis of ?-trifluoromethyl pyrrolines
• Authors of publication: Hiroyuki Kawai; Takashi Kitayama; Etsuko Tokunaga; Takashi Matsumoto; Hiroyasu Sato; Motoo Shiro; Norio Shibata
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4067
• a: 5.25232 ± 0.0001 Å
• b: 20.3901 ± 0.0004 Å
• c: 12.9093 ± 0.0003 Å
• α: 90°
• β: 94.17 ± 0.007°
• γ: 90°
• Cell volume: 1378.87 ± 0.05 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0247
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No