Information card for entry 1546547

Structure parameters

• Formula: C24 H15 F6 N O4
• Calculated formula: C24 H15 F6 N O4
• SMILES: FC(F)(F)COC(=O)/C=C1/N(c2ccc(OC(F)(F)F)cc2c2ccccc12)c1ccc(O)cc1
• 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: 5.5334 ± 0.0001 Å
• b: 43.1272 ± 0.001 Å
• c: 9.0409 ± 0.0002 Å
• α: 90°
• β: 97.636 ± 0.002°
• γ: 90°
• Cell volume: 2138.39 ± 0.08 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: 0.0812
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No