Information card for entry 4036920

Structure parameters

• Formula: C15 H14 Br F4 N O3
• Calculated formula: C15 H14 Br F4 N O3
• SMILES: BrCCN1C(=O)[C@@](C[C@H]1c1ccc(F)cc1)(C(F)(F)F)C(=O)OC.BrCCN1C(=O)[C@](C[C@@H]1c1ccc(F)cc1)(C(F)(F)F)C(=O)OC
• 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: 10.9041 ± 0.0016 Å
• b: 10.6234 ± 0.0016 Å
• c: 14.133 ± 0.002 Å
• α: 90°
• β: 90.319 ± 0.003°
• γ: 90°
• Cell volume: 1637.1 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No