Information card for entry 7244481

Structure parameters

• Formula: C14 H10 O6
• Calculated formula: C14 H10 O6
• SMILES: O=C(OO)c1c(cccc1)c1c(cccc1)C(=O)OO
• Title of publication: A one-pot and two-stage Baeyer–Villiger reaction using 2,2′-diperoxyphenic acid under biomolecule-compatible conditions
• Authors of publication: Gan, Shaoyan; Yin, Jingru; Yu, Zhiyou; Song, Lijuan; Shi, Lei
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 2232 - 2239
• a: 13.5207 ± 0.0004 Å
• b: 11.759 ± 0.0003 Å
• c: 7.7352 ± 0.0002 Å
• α: 90°
• β: 97.6 ± 0.002°
• γ: 90°
• Cell volume: 1219.02 ± 0.06 ų
• Cell temperature: 229.99 ± 0.1 K
• Ambient diffraction temperature: 229.99 ± 0.1 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: 0.0556
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No