Information card for entry 2228689

Structure parameters

• Chemical name: (1<i>S</i>,3a<i>S</i>,4a<i>R</i>,4b<i>S</i>,5<i>R</i>,6a<i>R</i>,10a<i>R</i>, 10b<i>R</i>,12a<i>S</i>)-1-(furan-3-yl)-5-hydroxy-4b,7,7,10a,12a-pentamethyl- 4b,5,6,6a,7,10a,10b,11,12,12a-decahydronaphtho[2,1-<i>f</i>]oxireno[2,3- <i>d</i>]isochromene-3,8(1<i>H</i>,3a<i>H</i>)-dione
• Formula: C26 H32 O6
• Calculated formula: C26 H32 O6
• SMILES: O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)[C@H](O)C[C@@H]3[C@]([C@H]1CC2)(C)C=CC(=O)C3(C)C)C
• Title of publication: 7-Deacetylgedunin
• Authors of publication: Ravangpai, Warin; Theerawattananond, Thapong; Pengpreecha, Somjai; Muangsin, Nongnuj; Pudhom, Khanitha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o158 - o159
• a: 12.3642 ± 0.0004 Å
• b: 12.8445 ± 0.0005 Å
• c: 43.5584 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6917.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes