Information card for entry 4518476

Structure parameters

• Formula: C16 H20 O4
• Calculated formula: C16 H20 O4
• Title of publication: Photocatalyzed, β-Selective Hydrocarboxylation of α,β-Unsaturated Esters with CO2 under Flow for β-Lactone Synthesis
• Authors of publication: Kang, Guowei; Romo, Daniel
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 1309 - 1315
• a: 9.8509 ± 0.0003 Å
• b: 22.6483 ± 0.0007 Å
• c: 12.9093 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2880.14 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No