Information card for entry 4121570

Structure parameters

• Formula: C21 H17 F O
• Calculated formula: C21 H17 F O
• SMILES: F[C@@](C(=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: 5.8949 ± 0.0001 Å
• b: 15.2807 ± 0.0003 Å
• c: 17.2167 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1550.85 ± 0.12 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No