Information card for entry 2020516

Structure parameters

• Chemical name: (20<i>R</i>,24<i>R</i>)-20,24-Epoxydammarane-3β,12β,25-triol monohydrate
• Formula: C30 H54 O5
• Calculated formula: C30 H54 O5
• 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.O
• Title of publication: Synthesis and crystal structures of C24-epimeric 20(<i>R</i>)-ocotillol-type saponins
• Authors of publication: Xu, Yang-Rong; Yang, Jing-Jing; Liu, Juan; Hou, Gui-Ge; Meng, Qing-Guo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• a: 6.8503 ± 0.0006 Å
• b: 29.1839 ± 0.0018 Å
• c: 14.8014 ± 0.0009 Å
• α: 90°
• β: 102.7 ± 0.01°
• γ: 90°
• Cell volume: 2886.7 ± 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: 0.1437
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.2275
• Weighted residual factors for all reflections included in the refinement: 0.2772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No