Information card for entry 4025896

Structure parameters

• Formula: C18 H12 O4
• Calculated formula: C18 H12 O4
• SMILES: c12ccccc1C(=O)C1=CC(=O)c3c(C1(O2)OC)cccc3
• Title of publication: CAN-Mediated Oxidations for the Synthesis of Xanthones and Related Products
• Authors of publication: Myron M. Johnson; Jeremy M. Naidoo; Manuel A. Fernandes; Edwin M. Mmutlane; Willem A. L. van Otterlo; Charles B. de Koning
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8701 - 8704
• a: 13.0183 ± 0.0007 Å
• b: 13.0356 ± 0.0006 Å
• c: 15.9224 ± 0.0007 Å
• α: 90°
• β: 98.662 ± 0.003°
• γ: 90°
• Cell volume: 2671.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1306
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1979
• Weighted residual factors for all reflections included in the refinement: 0.2383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No