Information card for entry 1546545

Structure parameters

• Formula: C23 H22 N2 O2
• Calculated formula: C23 H22 N2 O2
• SMILES: Oc1ccc(N2C(CC(=O)N(C)C)c3c(c4c2cccc4)cccc3)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: 9.596 ± 0.003 Å
• b: 29.048 ± 0.01 Å
• c: 7.218 ± 0.003 Å
• α: 90°
• β: 108.926 ± 0.013°
• γ: 90°
• Cell volume: 1903.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1972
• Weighted residual factors for all reflections included in the refinement: 0.2309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No