Information card for entry 7128553

Structure parameters

• Formula: C17 H10 O4
• Calculated formula: C17 H10 O4
• SMILES: o1c2ccccc2cc(c1=O)C(=O)C(=O)c1ccccc1
• Title of publication: A visible-light-induced photocatalyst-free approach for C-3 dicarbonyl coumarin production.
• Authors of publication: Xi, Jinhu; Wu, Xinjie; Huang, Mengmeng; Kim, Jung Keun; Zhang, Jianye; Li, Yabo; Wu, Yangjie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 59
• Pages of publication: 7308 - 7311
• a: 7.1288 ± 0.0011 Å
• b: 7.3017 ± 0.0009 Å
• c: 13.738 ± 0.002 Å
• α: 94.814 ± 0.011°
• β: 90.307 ± 0.013°
• γ: 112.254 ± 0.014°
• Cell volume: 658.96 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No