Information card for entry 4032467

Structure parameters

• Formula: C15 H10 F3 N O2
• Calculated formula: C15 H10 F3 N O2
• SMILES: CON1C(=O)c2ccccc2c2c(C(F)(F)F)cccc12
• Title of publication: Iodobenzene-Catalyzed Synthesis of Phenanthridinones via Oxidative C-H Amidation.
• Authors of publication: Liang, Dongdong; Yu, Wenbo; Nguyen, Nam; Deschamps, Jeffrey R.; Imler, Gregory H.; Li, Yue; MacKerell, Jr, Alexander D; Jiang, Chao; Xue, Fengtian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 3589 - 3596
• a: 12.9896 ± 0.0014 Å
• b: 4.9301 ± 0.0005 Å
• c: 38.715 ± 0.004 Å
• α: 90°
• β: 96.427 ± 0.006°
• γ: 90°
• Cell volume: 2463.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No