Information card for entry 1512111

Structure parameters

• Formula: C22 H18 N2 O
• Calculated formula: C22 H18 N2 O
• SMILES: c1(=O)c2c(cccc2C)nc(c2ccccc2)n1Cc1ccccc1
• Title of publication: Oxidative radical skeletal rearrangement induced by molecular oxygen: synthesis of quinazolinones.
• Authors of publication: Wang, Yi-Feng; Zhang, Feng-Lian; Chiba, Shunsuke
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2842 - 2845
• a: 8.8622 ± 0.0011 Å
• b: 9.9009 ± 0.001 Å
• c: 19.59 ± 0.002 Å
• α: 90°
• β: 96.015 ± 0.004°
• γ: 90°
• Cell volume: 1709.4 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0855
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No