Information card for entry 7062076

Structure parameters

• Common name: 18-hydroxylypsilanogenin
• Chemical name: (23R,24S)-5α-cholest-16β,23-epoxy-23,24-(β-D-fucopyranose-2,1-di-O-yl)-3β,18-diol-6-one
• Formula: C34 H58 O11
• Calculated formula: C34 H58 O11
• SMILES: O1[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@]3(O[C@H]4C[C@H]5[C@H]6[C@@H]([C@]7(CC[C@H](O)C[C@@H]7C(=O)C6)C)CC[C@]5(CO)[C@H]4[C@H](C)C3)[C@@H](O[C@H]12)C(C)C.OC.O
• Title of publication: Isolation, structural elucidation, and bioactivity of cholestane derivatives from Ypsilandra thibetica
• Authors of publication: Xie, Jing; Zhang, Shi-Juan; Yue, Grace Gar-Lee; Yu, Ling-Ling; Liu, Hui; Ma, Wen-Yi; Yan, Huan; Ni, Wei; Lau, Clara Bik-San; Liu, Hai-Yang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 1
• Pages of publication: 324 - 332
• a: 12.0479 ± 0.0003 Å
• b: 7.6358 ± 0.0002 Å
• c: 17.988 ± 0.0005 Å
• α: 90°
• β: 94.955 ± 0.001°
• γ: 90°
• Cell volume: 1648.63 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0289
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No