Information card for entry 7240415

Structure parameters

• Formula: C23 H22 N2 O2 S
• Calculated formula: C23 H22 N2 O2 S
• SMILES: c1(c2c(cccc2)O)[nH]c(c(c2ccccc2)n1)c1ccccc1.CS(C)=O
• 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: 9.3322 ± 0.0005 Å
• b: 10.0321 ± 0.0005 Å
• c: 11.8425 ± 0.0006 Å
• α: 95.845 ± 0.002°
• β: 105.956 ± 0.002°
• γ: 109.513 ± 0.002°
• Cell volume: 981.56 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No