Information card for entry 7228285

Structure parameters

• Formula: C16 H16 O5
• Calculated formula: C16 H16 O5
• SMILES: O(c1ccccc1OCC(=O)Oc1ccc(OC)cc1)C
• Title of publication: Regioselective Baeyer‒Villiger oxidation of lignin model compounds with tin beta zeolite catalyst and hydrogen peroxide
• Authors of publication: Jennings, John A.; Parkin, Sean; Munson, Eric; Delaney, Sean P.; Calahan, Julie L.; Isaacs, Mark; Hong, Kunlun; Crocker, Mark
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 42
• Pages of publication: 25987
• a: 5.8859 ± 0.0005 Å
• b: 12.7775 ± 0.001 Å
• c: 19.1219 ± 0.0014 Å
• α: 87.423 ± 0.004°
• β: 89.813 ± 0.005°
• γ: 77.523 ± 0.005°
• Cell volume: 1402.69 ± 0.19 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.2084
• Weighted residual factors for all reflections included in the refinement: 0.2283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No