Information card for entry 4032378

Structure parameters

• Formula: C14 H10 F N O2
• Calculated formula: C14 H10 F N O2
• SMILES: CON1C(=O)c2ccccc2c2ccc(F)cc12
• 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: 4.2186 ± 0.0009 Å
• b: 9.333 ± 0.002 Å
• c: 13.852 ± 0.003 Å
• α: 90°
• β: 93.134 ± 0.004°
• γ: 90°
• Cell volume: 544.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No