Information card for entry 7228332

Structure parameters

• Formula: C22 H17 N O
• Calculated formula: C22 H17 N O
• SMILES: O=c1n(c(c2ccccc2)c(c2c1cccc2)c1ccccc1)C
• Title of publication: Synthesis of Isoquinolones via Rh-Catalyzed C‒H Activation of Substituted Benzamides Using Air as the Sole Oxidant in Water.
• Authors of publication: Upadhyay, Nitinkumar Satyadev; Thorat, Vijaykumar Haridas; Sato, Ryota; Annamalai, Pratheepkumar; Chuang, Shih-Ching; Cheng, Chien Hong
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 9.3178 ± 0.0012 Å
• b: 9.5222 ± 0.0012 Å
• c: 10.9385 ± 0.0014 Å
• α: 68.404 ± 0.003°
• β: 66.038 ± 0.003°
• γ: 66.642 ± 0.003°
• Cell volume: 789.02 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No