Information card for entry 4124324

Structure parameters

• Formula: C22 H19 F3
• Calculated formula: C22 H19 F3
• SMILES: FC(F)(F)[C@@H](CCc1ccccc1)c1ccc(cc1)c1ccccc1
• 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: 11.0486 ± 0.0003 Å
• b: 5.4958 ± 0.0002 Å
• c: 14.194 ± 0.0004 Å
• α: 90°
• β: 96.3784 ± 0.0011°
• γ: 90°
• Cell volume: 856.54 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 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: 0.0286
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No