Information card for entry 1555046

Structure parameters

• Formula: C23 H20 O6
• Calculated formula: C23 H20 O6
• SMILES: c1(=O)c2c(c3c(cccc3)C2(C(=O)OCC)C(=O)OCC)c2c(cc(cc2)C)o1
• Title of publication: A simple approach to indeno-coumarins via visible-light-induced cyclization of aryl alkynoates with diethyl bromomalonate
• Authors of publication: Li, Qingrui; Yin, Yunnian; Li, Yabo; Zhang, Jianye; Huang, Mengmeng; Kim, Jung Keun; Wu, Yangjie
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 3238
• a: 7.7957 ± 0.0007 Å
• b: 10.1827 ± 0.0006 Å
• c: 12.7574 ± 0.0008 Å
• α: 79.033 ± 0.005°
• β: 76.634 ± 0.007°
• γ: 77.369 ± 0.006°
• Cell volume: 950.96 ± 0.12 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: 0.0829
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No