Information card for entry 4121572

Structure parameters

• Formula: C21 H17 F O2
• Calculated formula: C21 H17 F O2
• SMILES: F[C@@](OC(=O)c1ccccc1)(Cc1ccccc1)c1ccccc1
• Title of publication: Catalytic Asymmetric Synthesis of Tertiary Alkyl Fluorides: Negishi Cross-Couplings of Racemic α,α-Dihaloketones.
• Authors of publication: Liang, Yufan; Fu, Gregory C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 14
• Pages of publication: 5520 - 5524
• a: 23.9583 ± 0.0004 Å
• b: 5.7432 ± 0.0001 Å
• c: 11.8825 ± 0.0008 Å
• α: 90°
• β: 98.352 ± 0.007°
• γ: 90°
• Cell volume: 1617.66 ± 0.12 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No