Information card for entry 1555049

Structure parameters

• Formula: C23 H22 O6
• Calculated formula: C23 H22 O6
• SMILES: c1(=O)c(c(c2c(cc(cc2)C)o1)c1ccccc1)C(C(=O)OCC)C(=O)OCC
• 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: 14.7414 ± 0.0004 Å
• b: 8.7416 ± 0.0003 Å
• c: 16.409 ± 0.0005 Å
• α: 90°
• β: 104.242 ± 0.003°
• γ: 90°
• Cell volume: 2049.53 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No