Information card for entry 4121574

Structure parameters

• Formula: C22 H19 F O2
• Calculated formula: C22 H19 F O2
• SMILES: F[C@](C(=O)c1ccc(OC)cc1)(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: 5.8612 ± 0.0001 Å
• b: 15.7648 ± 0.0003 Å
• c: 18.3237 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1693.12 ± 0.13 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: 0.0238
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No