Information card for entry 7062090

Structure parameters

• Formula: C23 H20 O5
• Calculated formula: C23 H20 O5
• 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: 8.6573 ± 0.0007 Å
• b: 10.0811 ± 0.0007 Å
• c: 12.3197 ± 0.0011 Å
• α: 84.259 ± 0.007°
• β: 69.811 ± 0.008°
• γ: 69.254 ± 0.007°
• Cell volume: 943.41 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0355
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No