Information card for entry 2232035

Structure parameters

• Common name: 3,4,4a,5,6,7,9,9a-Octahydro-4a-hydroxyl-9-(4-hydroxyphenyl)-1<i>H</i>- xanthene-1,8(2<i>H</i>)-dione
• Chemical name: 4a-Hydroxy-9-(4-hydroxyphenyl)-4,4a,5,6,9,9a-hexahydro-3<i>H</i>-xanthene- 1,8(2<i>H</i>,7<i>H</i>)-dione
• Formula: C19 H20 O5
• Calculated formula: C19 H20 O5
• SMILES: [C@@H]1(C2=C(CCCC2=O)O[C@@]2([C@@H]1C(=O)CCC2)O)c1ccc(O)cc1
• Title of publication: 4a-Hydroxy-9-(4-hydroxyphenyl)-4,4a,5,6,9,9a-hexahydro-3<i>H</i>-xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione
• Authors of publication: Wang, Liying; Lu, Weicheng; Yang, Yan; Zhu, Yulin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2751
• a: 9.014 ± 0.004 Å
• b: 10.242 ± 0.004 Å
• c: 9.289 ± 0.004 Å
• α: 90°
• β: 108.194 ± 0.004°
• γ: 90°
• Cell volume: 814.7 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes