Information card for entry 2020817

Structure parameters

• Chemical name: (20<i>S</i>,24<i>S</i>)-3-Acetyl-20,24-epoxydammarane-3,12,25-triol
• Formula: C32 H54 O5
• Calculated formula: C32 H54 O5
• SMILES: C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)C[C@H]([C@H]1[C@]3(CC[C@@H]1[C@]1(C)CC[C@@H](C(C)(C)O)O1)C)O)C)(C)C)OC(=O)C
• Title of publication: Synthesis and crystal structures of a 3-acetylated (20<i>S</i>,24<i>S</i>)-ocotillol-type saponin and its C-24 epimer
• Authors of publication: Liu, Juan; Xu, Yang-Rong; An, Xing-Si; Hou, Gui-Ge; Meng, Qing-Guo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 464 - 469
• a: 10.91 ± 0.002 Å
• b: 8.037 ± 0.0016 Å
• c: 17.018 ± 0.003 Å
• α: 90°
• β: 92.5 ± 0.03°
• γ: 90°
• Cell volume: 1490.8 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes