Information card for entry 7228330

Structure parameters

• Formula: C19 H17 N O3
• Calculated formula: C19 H17 N O3
• SMILES: c1(=O)c2ccccc2c(c(c2ccccc2)n1C)C(=O)OCC
• 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: 9.4992 ± 0.0007 Å
• b: 12.0176 ± 0.0009 Å
• c: 14.7148 ± 0.0011 Å
• α: 90°
• β: 107.666 ± 0.002°
• γ: 90°
• Cell volume: 1600.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1079
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No