Information card for entry 2020816

Structure parameters

• Chemical name: (20<i>S</i>,24<i>R</i>)-3-Acetyl-20,24-epoxydammarane-3β,12β,25-triol ethanol hemisolvate
• Formula: C33 H57 O5.5
• Calculated formula: C33 H57 O5.5
• SMILES: O([C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C[C@@H](O)[C@H]2[C@]1(CC[C@@H]2[C@]1(O[C@H](CC1)C(O)(C)C)C)C)C)C)C(=O)C.OCC
• 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: 17.9895 ± 0.0011 Å
• b: 8.2912 ± 0.0004 Å
• c: 22.7981 ± 0.0018 Å
• α: 90°
• β: 108.343 ± 0.002°
• γ: 90°
• Cell volume: 3227.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0799
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes