Information card for entry 2204169

Structure parameters

• Chemical name: 1,3-dihydroxy-7-methoxyxanthone
• Formula: C14 H10 O5
• Calculated formula: C14 H10 O5
• SMILES: c1c(O)cc2c(c(=O)c3c(o2)ccc(c3)OC)c1O
• Title of publication: Isogentisin (1,3-dihydroxy-7-methoxyxanthone)
• Authors of publication: Radosavljević Evans, Ivana; Howard, Judith A. K.; Šavikin-Fodulović, Katarina; Menković, Nebojša
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1557 - o1559
• a: 7.2287 ± 0.0014 Å
• b: 8.6286 ± 0.0015 Å
• c: 9.037 ± 0.0016 Å
• α: 97.896 ± 0.005°
• β: 105.962 ± 0.006°
• γ: 97.698 ± 0.005°
• Cell volume: 528 ± 0.17 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1021
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections: 0.1166
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9605
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes