Information card for entry 1552612

Structure parameters

• Formula: C25 H40 O5
• Calculated formula: C25 H40 O5
• SMILES: [C@H]12[C@](C)([C@@H]3CC[C@@H]4[C@]5(C[C@@H](C4)[C@](CC5)(COC(=O)C)O)[C@]3(CC1)C)COC(C)(C)O2
• Title of publication: Aphidicolin Chemistry of the Deep-Sea-Derived Fungus <i>Botryotinia fuckeliana</i> MCCC 3A00494.
• Authors of publication: Niu, Siwen; Xia, Jin-Mei; Li, Zengpeng; Yang, Long-He; Yi, Zhi-Wei; Xie, Chun-Lan; Peng, Guizhen; Luo, Zhu-Hua; Shao, Zongze; Yang, Xian-Wen
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 8
• Pages of publication: 2307 - 2331
• a: 20.0275 ± 0.0008 Å
• b: 7.2784 ± 0.0003 Å
• c: 15.4226 ± 0.0006 Å
• α: 90°
• β: 92.383 ± 0.004°
• γ: 90°
• Cell volume: 2246.18 ± 0.16 ų
• Cell temperature: 172.8 ± 0.8 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0323
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No