Information card for entry 7244048

Structure parameters

• Formula: C12 H14 O3
• Calculated formula: C12 H14 O3
• SMILES: O(c1ccc(cc1)C(=O)O)CC1CCC1
• Title of publication: Stepwise benzylic oxygenation via uranyl-photocatalysis
• Authors of publication: Hu, Deqing; Jiang, Xuefeng
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 1
• Pages of publication: 124 - 129
• a: 17.7291 ± 0.0006 Å
• b: 7.5614 ± 0.0002 Å
• c: 8.1518 ± 0.0002 Å
• α: 90°
• β: 102.867 ± 0.003°
• γ: 90°
• Cell volume: 1065.36 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No