Information card for entry 1504491

Structure parameters

• Formula: C22 H20 O7 S
• Calculated formula: C22 H20 O7 S
• SMILES: S(=O)(=O)(C1=CC2=C(OC)c3c(OC2C(OC)(OC)C1=O)cccc3)c1ccccc1
• 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: 9.2279 ± 0.0017 Å
• b: 9.907 ± 0.002 Å
• c: 11.199 ± 0.002 Å
• α: 87.802 ± 0.009°
• β: 71.462 ± 0.008°
• γ: 86.14 ± 0.01°
• Cell volume: 968.3 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No