Information card for entry 4124325

Structure parameters

• Formula: C23 H20 F2 O
• Calculated formula: C23 H20 F2 O
• SMILES: FC(F)(C(=O)c1ccccc1)[C@H](c1ccccc1)CCc1ccccc1
• Title of publication: Stereoconvergent Negishi Arylations of Racemic Secondary Alkyl Electrophiles: Differentiating between a CF3 and an Alkyl Group.
• Authors of publication: Liang, Yufan; Fu, Gregory C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 30
• Pages of publication: 9523 - 9526
• a: 5.66013 ± 0.0001 Å
• b: 13.3182 ± 0.0002 Å
• c: 23.7538 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1790.63 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 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: 0.029
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0734
• 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: No
• Has Fobs: No