Information card for entry 1546546

Structure parameters

• Formula: C19 H12 F3 N O2
• Calculated formula: C19 H12 F3 N O2
• SMILES: FC(F)(F)Oc1ccc(N=C2C=CC(=O)C=C2)c(c1)c1ccccc1
• Title of publication: Palladium-Catalyzed C-H Bond Activation by Using Iminoquinone as a Directing Group and an Internal Oxidant or a Co-oxidant: Production of Dihydrophenanthridines, Phenanthridines, and Carbazoles.
• Authors of publication: Raju, Selvam; Annamalai, Pratheepkumar; Chen, Pei-Ling; Liu, Yi-Hung; Chuang, Shih-Ching
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 4134 - 4137
• a: 12.1959 ± 0.0004 Å
• b: 6.6152 ± 0.0002 Å
• c: 19.9552 ± 0.0007 Å
• α: 90°
• β: 91.621 ± 0.003°
• γ: 90°
• Cell volume: 1609.31 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0864
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No