Information card for entry 1512108

Structure parameters

• Formula: C22 H18 N2 O2
• Calculated formula: C22 H18 N2 O2
• SMILES: COc1ccc2c(c1)c(=O)n(c(n2)c1ccccc1)Cc1ccccc1
• 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: 27.442 ± 0.003 Å
• b: 5.3305 ± 0.0004 Å
• c: 23.203 ± 0.002 Å
• α: 90°
• β: 93.549 ± 0.003°
• γ: 90°
• Cell volume: 3387.6 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1229
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No