Information card for entry 1557895

Structure parameters

• Formula: C28 H48 O4
• Calculated formula: C28 H48 O4
• SMILES: O.O[C@H]1CC[C@@]2([C@@]3(C(=O)[C@H]4[C@@]([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC4)(CC3)C)[C@@H](O)C[C@H]2C1)C
• Title of publication: Spiroseoflosterol, a Rearranged Ergostane-Steroid from the Fruiting Bodies of Butyriboletus roseoflavus
• Authors of publication: Su, Li-Hua; Geng, Chang-An; Li, Tian-Ze; Huang, Xiao-Yan; Ma, Yun-Bao; Zhang, Xue-Mei; Wu, Gang; Yang, Zhu-Liang; Chen, Ji-Jun
• Journal of publication: Journal of Natural Products
• Year of publication: 2020
• a: 45.216 ± 0.002 Å
• b: 6.5755 ± 0.0003 Å
• c: 9.061 ± 0.0004 Å
• α: 90°
• β: 95.407 ± 0.003°
• γ: 90°
• Cell volume: 2682 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1239
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No