Information card for entry 1504490

Structure parameters

• Formula: C18 H18 O6
• Calculated formula: C18 H18 O6
• SMILES: O=c1c2ccccc2oc2c1C=C(C(OC)C2(OC)OC)C(=O)C
• Title of publication: Electron-deficient dienes. 5. An inverse-electron-demand Diels-Alder approach to 2-substituted 4-methoxyxanthones and 3,4-dimethoxyxanthones.
• Authors of publication: Dang, Anh-Thu; Miller, David O.; Dawe, Louise N.; Bodwell, Graham J.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 233 - 236
• a: 8.4566 ± 0.0007 Å
• b: 10.6306 ± 0.0009 Å
• c: 17.7943 ± 0.0016 Å
• α: 90°
• β: 96.645 ± 0.002°
• γ: 90°
• Cell volume: 1588.9 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No