Information card for entry 4032851

Structure parameters

• Formula: C14 H16 F3 N O3
• Calculated formula: C14 H16 F3 N O3
• SMILES: FC(F)(F)[C@@H](O)[C@@H]1N(C(=O)[C@@H]1Oc1ccccc1)C(C)C
• Title of publication: Asymmetric Synthesis of 3,4-Disubstituted 2-(Trifluoromethyl)pyrrolidines through Rearrangement of Chiral 2-(2,2,2-Trifluoro-1-hydroxyethyl)azetidines.
• Authors of publication: Dolfen, Jeroen; Boydas, Esma Birsen; Van Speybroeck, Veronique; Catak, Saron; Van Hecke, Kristof; D'hooghe, Matthias
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10092 - 10109
• a: 5.9265 ± 0.0003 Å
• b: 11.8003 ± 0.0006 Å
• c: 10.0928 ± 0.0006 Å
• α: 90°
• β: 98.24 ± 0.006°
• γ: 90°
• Cell volume: 698.55 ± 0.07 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: 0.0497
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No