Information card for entry 2020815

Structure parameters

• Chemical name: (20<i>S</i>,24<i>R</i>)-3-Acetyl-20,24-epoxydammarane-3β,12β,25-triol hemihydrate
• Formula: C32 H55 O5.5
• Calculated formula: C32 H55 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.O
• 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: 29.0091 ± 0.0018 Å
• b: 7.7205 ± 0.0003 Å
• c: 29.9984 ± 0.0018 Å
• α: 90°
• β: 114.524 ± 0.003°
• γ: 90°
• Cell volume: 6112.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes