Information card for entry 7062092

Structure parameters

• Formula: C22 H20 O4
• Calculated formula: C22 H20 O4
• SMILES: O(C(=O)C1=C(C(=C(O)CCC1)C(=O)c1ccccc1)c1ccccc1)C
• Title of publication: Catalytic synthesis of seven-membered carbocycles via ring expansion of cyclic β-ketoesters
• Authors of publication: Chen, Li; Huang, Huangjiang; Luo, Benlong; Liu, Jinggong; Yang, Shuang; Fang, Xinqiang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 1
• Pages of publication: 41 - 45
• a: 6.593 Å
• b: 15.2549 ± 0.0001 Å
• c: 17.5307 ± 0.0001 Å
• α: 90°
• β: 93.182 ± 0.001°
• γ: 90°
• Cell volume: 1760.44 ± 0.015 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No