Information card for entry 7118428

Structure parameters

• Formula: C22 H18 F3 N O2
• Calculated formula: C22 H18 F3 N O2
• SMILES: FC(F)(F)C(c1c(c2ncccc2)cccc1)CC(=O)c1ccccc1OC
• Title of publication: Rhodium(iii)-catalyzed sp(2) C-H bond addition to CF3-substituted unsaturated ketones.
• Authors of publication: Jiang, Quanbin; Guo, Tenglong; Wu, Kaikai; Yu, Zhengkun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 14
• Pages of publication: 2913 - 2915
• a: 13.9588 ± 0.0019 Å
• b: 8.5515 ± 0.0011 Å
• c: 16.218 ± 0.002 Å
• α: 90°
• β: 104.782 ± 0.014°
• γ: 90°
• Cell volume: 1871.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No