Information card for entry 1567166

Structure parameters

• Formula: C12 H12 O3
• Calculated formula: C12 H12 O3
• SMILES: O1c2ccc(cc2CC1)[C@H]1OC(=O)CC1
• Title of publication: Cu(ii)/SPDO complex catalyzed asymmetric Baeyer-Villiger oxidation of 2-arylcyclobutanones and its application for the total synthesis of eupomatilones 5 and 6.
• Authors of publication: Zhang, Chang-Sheng; Shao, Ya-Ping; Zhang, Fu-Min; Han, Xue; Zhang, Xiao-Ming; Zhang, Kun; Tu, Yong-Qiang
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 28
• Pages of publication: 8429 - 8435
• a: 8.796 ± 0.0002 Å
• b: 10.4133 ± 0.0002 Å
• c: 10.7857 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 987.92 ± 0.03 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No