Information card for entry 2009681

Structure parameters

• Chemical name: 23(S)-acetoxy-11β-hydroxy-13β,17β;24(R),25-dioxido-3-oxo- protostane
• Formula: C32 H50 O6
• Calculated formula: C32 H50 O6
• SMILES: CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H]([C@@]12CC[C@]3([C@]2(O1)C[C@H](O)[C@@H]1[C@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C
• Title of publication: Absolute stereostructure of 13,17-epoxyalisol B 23-acetate isolated from <i>Alisma orientale</i>
• Authors of publication: Kentaro Yamaguchi; Yoshiteru Ida; Yoshijiroh Nakajima; Yohko Satoh; Junzo Shoji
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 736 - 738
• a: 10.558 ± 0.001 Å
• b: 20.351 ± 0.001 Å
• c: 7.326 ± 0.002 Å
• α: 90°
• β: 106.22 ± 0.01°
• γ: 90°
• Cell volume: 1511.5 ± 0.4 ų
• Cell temperature: 297 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 1 21 1
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.038
• Goodness-of-fit parameter for significantly intense reflections: 1.98
• Diffraction radiation wavelength: 1.5405 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No