Information card for entry 7240413

Structure parameters

• Formula: C21 H15 N O
• Calculated formula: C21 H15 N O
• SMILES: o1c(nc(c1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Visible light-induced aerobic oxidation of diarylalkynes to α-diketones catalyzed by copper-superoxo at room temperature
• Authors of publication: Charpe, Vaibhav Pramod; Sagadevan, Arunachalam; Hwang, Kuo Chu
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 14
• Pages of publication: 4426 - 4432
• a: 19.711 ± 0.002 Å
• b: 7.4314 ± 0.0009 Å
• c: 20.568 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3012.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1048
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.2427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No