Information card for entry 1553626

Structure parameters

• Formula: C25 H20 O4
• Calculated formula: C25 H20 O4
• SMILES: COc1ccc(cc1)C1=CC(OC1=O)(CC(=O)c1ccccc1)c1ccccc1
• Title of publication: Efficient synthesis of multiply substituted butenolides from keto acids and terminal alkynes promoted by combined acids
• Authors of publication: Mao, Wenbin; Zhu, Chen
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1029
• a: 11.9761 ± 0.0003 Å
• b: 15.4866 ± 0.0004 Å
• c: 11.0055 ± 0.0003 Å
• α: 90°
• β: 106.167 ± 0.001°
• γ: 90°
• Cell volume: 1960.46 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0815
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No