Information card for entry 1545220

Structure parameters

• Formula: C29 H42 O6
• Calculated formula: C29 H42 O6
• SMILES: O(C)C(=O)C1=CC(=O)[C@@H]2[C@@H](O)[C@]34O[C@@]54[C@](CC[C@@H]3[C@@]1(C)C2)([C@@H]([C@@H]([C@@H]1O[C@H]1[C@@H](C(C)C)C)C)CC5)C
• Title of publication: Phomopsterones A and B, Two Functionalized Ergostane-Type Steroids from the Endophytic Fungus Phomopsis sp. TJ507A.
• Authors of publication: Hu, Zhengxi; Wu, Ye; Xie, Shuangshuang; Sun, Weiguang; Guo, Yi; Li, Xiao-Nian; Liu, Junjun; Li, Hua; Wang, Jianping; Luo, Zengwei; Xue, Yongbo; Zhang, Yonghui
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 258 - 261
• a: 6.3717 ± 0.0002 Å
• b: 18.645 ± 0.0004 Å
• c: 22.0515 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2619.73 ± 0.12 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: 0.041
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No