Information card for entry 4033277

Structure parameters

• Formula: C32 H44 O9
• Calculated formula: C32 H44 O9
• SMILES: O([C@@H]1[C@@H](C)C=CC(C)(C)C(=O)C[C@@H](O)C(=C[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C[C@]12OC(=O)C)C)C)C(=O)C.OC
• Title of publication: Secoheliosphanes A and B and secoheliospholane A, three diterpenoids with unusual seco-jatrophane and seco-jatropholane skeletons from Euphorbia helioscopia.
• Authors of publication: Mai, Zhen-Peng; Ni, Gang; Liu, Yan-Fei; Li, Yu-Huan; Li, Li; Li, Jia-Yuan; Yu, De-Quan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 8.2569 ± 0.0003 Å
• b: 9.8339 ± 0.00016 Å
• c: 37.9262 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3079.51 ± 0.15 ų
• Cell temperature: 109.2 K
• Ambient diffraction temperature: 109.2 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: 0.0478
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No