Information card for entry 1552613

Structure parameters

• Formula: C20 H32 O4
• Calculated formula: C20 H32 O4
• SMILES: [C@@]12([C@H]([C@]([C@@H](CC2)O)(C)CO)CCC2=C[C@@H]3C[C@]12CC[C@@]3(CO)O)C
• 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: 11.72503 ± 0.00009 Å
• b: 11.72503 ± 0.00009 Å
• c: 25.843 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3552.8 ± 0.07 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 K
• Number of distinct elements: 3
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0626
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No