Information card for entry 2219900

Structure parameters

• Common name: Alisol C 23-acetate
• Chemical name: 11β-hydroxy-24,25-epoxy-3,16-oxo-protost-13(17)-en-23-yl acetate
• Formula: C32 H48 O6
• Calculated formula: C32 H48 O6
• SMILES: O[C@@H]1[C@@H]2[C@](CC[C@H]3C(C(=O)CC[C@]23C)(C)C)([C@@]2(C(=C(C(=O)C2)[C@H](C)C[C@H](OC(=O)C)[C@H]2OC2(C)C)C1)C)C
• Title of publication: Alisol C 23-acetate from the rhizome of <i>Alisma orientale</i>
• Authors of publication: Zhan, Zha-Jun; Bian, Hong-Ling; Shan, Wei-Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2231
• a: 7.6879 ± 0.0003 Å
• b: 14.6555 ± 0.0006 Å
• c: 26.9557 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3037.1 ± 0.2 ų
• Cell temperature: 296 ± 1 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: 0.0417
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes