Information card for entry 1512114

Structure parameters

• Formula: C20 H15 N3 O
• Calculated formula: C20 H15 N3 O
• SMILES: C1(=O)c2ccccc2/C(=N\c2ccncc2)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: 10.2601 ± 0.0007 Å
• b: 8.3406 ± 0.0006 Å
• c: 18.1111 ± 0.0013 Å
• α: 90°
• β: 97.908 ± 0.002°
• γ: 90°
• Cell volume: 1535.13 ± 0.19 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: 0.0654
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No