Information card for entry 1512110

Structure parameters

• Formula: C30 H23 N3 O
• Calculated formula: C30 H23 N3 O
• SMILES: c1ccccc1Cn1ccc2c1ccc1c2nc(c2ccccc2)n(c1=O)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: 36.9495 ± 0.0008 Å
• b: 10.683 ± 0.0002 Å
• c: 5.611 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2214.84 ± 0.07 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No