Information card for entry 4133641

Structure parameters

• Formula: C20 H18 O4
• Calculated formula: C20 H18 O4
• SMILES: c1(ccccc1)[C@]1(C(=O)OCC(=CC1)c1cc2c(cc1)OCO2)C
• Title of publication: Enantioselective Trapping of Pd-Containing 1,5-Dipoles by Photogenerated Ketenes: Access to 7-Membered Lactones Bearing Chiral Quaternary Stereocenters.
• Authors of publication: Wei, Yi; Liu, Song; Li, Miao-Miao; Li, Yi; Lan, Yu; Lu, Liang-Qiu; Xiao, Wen-Jing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 1
• Pages of publication: 133 - 137
• a: 6.2545 ± 0.0002 Å
• b: 13.5393 ± 0.0003 Å
• c: 19.2401 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1629.28 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0324
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No