Information card for entry 7062075

Structure parameters

• Chemical name: (23R,24S)-5α-cholest-16β,23-epoxy-23,24-(β-D-arabinopyranose-2,1-di-O-yl)-3β-ol-6-one
• Formula: C32 H52 O9
• Calculated formula: C32 H52 O9
• SMILES: O.O1[C@H]2C[C@H]3[C@H]4[C@@H]([C@@]5([C@H](C[C@@H](O)CC5)C(=O)C4)C)CC[C@]3(C)[C@H]2[C@H](C)C[C@@]21O[C@H]1[C@H](O[C@H]2C(C)C)OC[C@H](O)[C@@H]1O
• 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: 6.7073 ± 0.0001 Å
• b: 11.6828 ± 0.0003 Å
• c: 38.5757 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3022.79 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No