Information card for entry 4035131

Structure parameters

• Formula: C22 H18 N O2
• Calculated formula: C22 H18 N O2
• SMILES: c1ccccc1C(=O)N(C)CC1CC(=O)c2ccc3ccccc3c12
• Title of publication: Construction of 3,4-Dihydroisoquinolinones and Indanones via DTBP-Promoted Oxidative Coupling of N-Allylbenzamides with Aromatic Aldehydes.
• Authors of publication: Xu, Zhong-Qi; Wang, Chao; Li, Lin; Duan, Lili; Li, Yue-Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9718 - 9728
• a: 10.0592 ± 0.0006 Å
• b: 19.9716 ± 0.0009 Å
• c: 9.5035 ± 0.0005 Å
• α: 90°
• β: 117.478 ± 0.007°
• γ: 90°
• Cell volume: 1693.85 ± 0.19 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0688
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No