Information card for entry 1567561

Structure parameters

• Formula: C21 H19 F3 N2 O
• Calculated formula: C21 H19 F3 N2 O
• SMILES: FC(F)(F)CC(C(=O)N(c1ccccc1)C)Cc1c2ccccc2ncc1
• Title of publication: A photoinduced transient activating strategy for late-stage chemoselective C(sp3)–H trifluoromethylation of azines
• Authors of publication: Huang, Mengjun; Ma, Jiawei; Zou, Zhenlei; Li, Heyin; Liu, Jiyang; Kong, Lingyu; Pan, Yi; Zhang, Weigang; Liang, Yong; Wang, Yi
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 8.832 ± 0.002 Å
• b: 11.476 ± 0.002 Å
• c: 17.721 ± 0.004 Å
• α: 90 ± 0.03°
• β: 91.06 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 1795.8 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.0775
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No