Information card for entry 2235836

Structure parameters

• Chemical name: 10a-Hydroxy-9-(4-methoxyphenyl)-3,4,5,6,7,8a,9,10a-octahydro- 1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
• Formula: C20 H22 O5
• Calculated formula: C20 H22 O5
• SMILES: O(C)c1ccc(cc1)[C@H]1C2=C(O[C@@]3(O)CCCC(=O)[C@H]13)CCCC2=O.O(C)c1ccc(cc1)[C@@H]1C2=C(O[C@]3(O)CCCC(=O)[C@@H]13)CCCC2=O
• Title of publication: 10a-Hydroxy-9-(4-methoxyphenyl)-3,4,5,6,7,8a,9,10a-octahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
• Authors of publication: Fun, Hoong-Kun; Ooi, Chin Wei; Reddy, B. Palakshi; Vijayakumar, V.; Sarveswari, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2367 - o2368
• a: 15.7611 ± 0.0009 Å
• b: 18.0089 ± 0.0011 Å
• c: 11.6451 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3305.3 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes