Information card for entry 2202829

Structure parameters

• Common name: Alisol B monoacetate
• Chemical name: 11-hydroxy-24,25-epoxy-3-oxoprotost-13(17)-en-23-yl acetate
• Formula: C32 H50 O5
• Calculated formula: C32 H50 O5
• SMILES: O=C1CC[C@@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2[C@H](O)CC2=C(CC[C@@]12C)[C@@H](C)C[C@@H](OC(=O)C)[C@@H]1OC1(C)C)C)C
• Title of publication: Alisol B monoacetate from the rhizome of <i>Alisma orientale</i>
• Authors of publication: Yi-Ping Ye; Cui-Rong Sun; Xiao-Yu Li; Hong-Xiang Sun; Yuan-Jiang Pan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1858 - o1859
• a: 7.716 ± 0.001 Å
• b: 14.495 ± 0.002 Å
• c: 27.526 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3078.6 ± 0.8 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 all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes