Information card for entry 4035964

Structure parameters

• Formula: C28 H23 F3 N2 O2
• Calculated formula: C28 H23 F3 N2 O2
• SMILES: FC(F)(F)CC(c1ccc(cc1)C)C1=C(Nc2ccccc2)C(=O)c2c(C1=O)cccc2.N#CC
• Title of publication: Silver-Catalyzed Three-Component Difunctionalization of Alkenes via Radical Pathways: Access to CF₃-Functionalized Alkyl-Substituted 1,4-Naphthoquinone Derivatives.
• Authors of publication: Wang, Qijun; Wang, Bo; Deng, Hao; Shangguan, Yu; Lin, Yan; Zhang, Yaqi; Zhang, Zheming; Xiao, Yumei; Guo, Hongchao; Zhang, Cheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 1006 - 1014
• a: 29.6415 ± 0.0005 Å
• b: 8.72785 ± 0.00014 Å
• c: 18.2127 ± 0.0003 Å
• α: 90°
• β: 90.6805 ± 0.0014°
• γ: 90°
• Cell volume: 4711.41 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No