Information card for entry 7228331

Structure parameters

• Formula: C20 H22 N2 O2
• Calculated formula: C20 H22 N2 O2
• SMILES: O(c1cc2c(c3ccccc3)c(n(c(=O)c2cc1)C)CN(C)C)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: 10.0712 ± 0.0006 Å
• b: 9.0247 ± 0.0005 Å
• c: 19.0587 ± 0.0009 Å
• α: 90°
• β: 99.811 ± 0.003°
• γ: 90°
• Cell volume: 1706.9 ± 0.16 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No