Information card for entry 4032380

Structure parameters

• Formula: C14 H9.43 Cl1.58 N O2
• Calculated formula: C14 H9.425 Cl1.575 N O2
• SMILES: N1(OC)C(=O)c2ccccc2c2cc(Cl)c(Cl)cc12.N1(OC)C(=O)c2ccccc2c2ccc(Cl)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: 6.0667 ± 0.0005 Å
• b: 15.3771 ± 0.0013 Å
• c: 13.1958 ± 0.0011 Å
• α: 90°
• β: 93.36 ± 0.003°
• γ: 90°
• Cell volume: 1228.9 ± 0.18 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: 0.0975
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No