Information card for entry 2216923

Structure parameters

• Common name: Questinol
• Chemical name: 1,6-Dihydroxy-3-hydroxymethyl-8-methoxyanthracene-9,10-dione monohydrate
• Formula: C16 H14 O7
• Calculated formula: C16 H14 O7
• SMILES: Oc1cc(cc2C(=O)c3cc(O)cc(OC)c3C(=O)c12)CO.O
• Title of publication: 1,6-Dihydroxy-3-hydroxymethyl-8-methoxyanthracene-9,10-dione monohydrate
• Authors of publication: Wang, Wen-Liang; Sun, Wei; Gu, Qian-Qun; Zhu, Wei-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o332 - o332
• a: 11.3317 ± 0.0011 Å
• b: 16.7515 ± 0.0019 Å
• c: 7.2193 ± 0.0009 Å
• α: 90°
• β: 95.453 ± 0.002°
• γ: 90°
• Cell volume: 1364.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1412
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes