Information card for entry 7062074

Structure parameters

• Chemical name: (23R,24S)-5α-cholest-16β,23:18,23-diepoxy-3β,24-diol-6-one-24-O-β-D-fucopyranoside
• Formula: C34 H56 O10
• Calculated formula: C34 H56 O10
• SMILES: O1[C@H](C)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]([C@]12OC[C@]34CC[C@@H]5[C@]6(CC[C@H](O)C[C@@H]6C(=O)C[C@H]5[C@@H]3C[C@H](O1)[C@@H]4[C@H](C)C2)C)C(C)C.OC
• 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: 12.2949 ± 0.0003 Å
• b: 9.7 ± 0.0002 Å
• c: 14.6302 ± 0.0003 Å
• α: 90°
• β: 110.841 ± 0.001°
• γ: 90°
• Cell volume: 1630.65 ± 0.06 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: 0.028
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0703
• 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: No