Information card for entry 4127377

Structure parameters

• Formula: C17 H15 F3
• Calculated formula: C17 H15 F3
• SMILES: FC(F)(F)[C@H]1C(=CCCC1)c1cc2ccccc2cc1
• Title of publication: Palladium-Catalyzed Asymmetric Allylic Fluoroalkylation/Trifluoromethylation.
• Authors of publication: Trost, Barry M.; Gholami, Hadi; Zell, Daniel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 29
• Pages of publication: 11446 - 11451
• a: 8.0473 ± 0.0007 Å
• b: 5.7982 ± 0.0007 Å
• c: 15.2584 ± 0.0016 Å
• α: 90°
• β: 104.905 ± 0.008°
• γ: 90°
• Cell volume: 688 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No