Information card for entry 2012186

Structure parameters

• Common name: 6-dehydroxyjacareubin
• Chemical name: 1,5-dihydroxy-2^,^,2^,^-dimethylpyrano-5^,^,6^,^:2,3-xanthone
• Formula: C18 H14 O5
• Calculated formula: C18 H14 O5
• SMILES: Oc1cccc2C(=O)c3c(O)c4C=CC(Oc4cc3Oc12)(C)C
• Title of publication: 6-Deoxyjacareubin
• Authors of publication: Doriguetto, Antonio C.; Santos, Marcelo H.; Ellena, Javier A.; Nagem, Tanus J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1095 - 1097
• a: 7.445 ± 0.0002 Å
• b: 9.52 ± 0.0003 Å
• c: 10.939 ± 0.0003 Å
• α: 105.051 ± 0.002°
• β: 103.154 ± 0.002°
• γ: 93.083 ± 0.002°
• Cell volume: 723.8 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes