Information card for entry 1512113

Structure parameters

• Formula: C20 H15 N3 O
• Calculated formula: C20 H15 N3 O
• SMILES: c1(c2ccccc2)n(c(=O)c2c(ccnc2)n1)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: 11.6161 ± 0.0003 Å
• b: 8.1844 ± 0.0002 Å
• c: 31.4284 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2987.92 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No