Information card for entry 7128552

Structure parameters

• Formula: C25 H18 O4
• Calculated formula: C25 H18 O4
• SMILES: c1ccccc1C(=O)C(=O)c1c(=O)oc2c(c1c1ccccc1)cc(cc2C)C
• 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: 14.5609 ± 0.0006 Å
• b: 9.3002 ± 0.0004 Å
• c: 14.7714 ± 0.0007 Å
• α: 90°
• β: 94.995 ± 0.004°
• γ: 90°
• Cell volume: 1992.74 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0667
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No