Information card for entry 1546544

Structure parameters

• Formula: C22 H17 N O3
• Calculated formula: C22 H17 N O3
• SMILES: O=C(OC)/C=C1/N(c2ccccc2c2ccccc12)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: 14.5554 ± 0.0003 Å
• b: 7.8349 ± 0.0001 Å
• c: 15.1967 ± 0.0003 Å
• α: 90°
• β: 98.883 ± 0.002°
• γ: 90°
• Cell volume: 1712.25 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No