Information card for entry 2220223

Structure parameters

• Chemical name: Methyl 5,7-dihydroxy-2,2,9-trimethyl-6,11-dioxo-6,11-dihydro-2H-anthra [2,3-b]pyran-8-carboxylate
• Formula: C22 H18 O7
• Calculated formula: C22 H18 O7
• SMILES: O1C(C=Cc2c(O)c3C(=O)c4c(O)c(c(cc4C(=O)c3cc12)C)C(=O)OC)(C)C
• Title of publication: Methyl 5,7-dihydroxy-2,2,9-trimethyl-6,11-dioxo-6,11-dihydro-2<i>H</i>-anthra[2,3-<i>b</i>]pyran-8-carboxylate
• Authors of publication: Noungoue Tchamo, Diderot; Brelot, Lydia; Antheaume, Cyril; Ngouela, Silvère; Lobstein, Annelise
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2414 - o2415
• a: 6.9234 ± 0.0004 Å
• b: 16.0765 ± 0.0009 Å
• c: 17.5304 ± 0.0009 Å
• α: 108.746 ± 0.002°
• β: 98.725 ± 0.003°
• γ: 94.147 ± 0.002°
• Cell volume: 1810.97 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1419
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes