Information card for entry 4036919

Structure parameters

• Formula: C21 H17 Br F3 N O3
• Calculated formula: C21 H17 Br F3 N O3
• SMILES: BrC(=C\C(C(F)(F)F)(C1=NCCO1)C(=O)OC)\c1ccc(cc1)c1ccccc1
• Title of publication: Visible Light-Induced Photoredox Construction of Trifluoromethylated Quaternary Carbon Centers from Trifluoromethylated Tertiary Bromides.
• Authors of publication: Huan, Feng; Chen, Qing-Yun; Guo, Yong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 16
• Pages of publication: 7051 - 7063
• a: 10.833 ± 0.004 Å
• b: 7.555 ± 0.003 Å
• c: 24.472 ± 0.009 Å
• α: 90°
• β: 101.544 ± 0.007°
• γ: 90°
• Cell volume: 1962.4 ± 1.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• 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: 0.2218
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.2401
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No