Information card for entry 4032855

Structure parameters

• Formula: C25 H25 F3 N2 O
• Calculated formula: C25 H25 F3 N2 O
• SMILES: FC(F)(F)[C@@H]1N(C[C@H](Oc2ccccc2)[C@@H]1NCc1ccccc1)Cc1ccccc1
• 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: 9.5853 ± 0.00014 Å
• b: 10.83863 ± 0.00013 Å
• c: 20.3107 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2110.11 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No