Information card for entry 4033278

Structure parameters

• Formula: C31 H40 O10
• Calculated formula: C31 H40 O10
• SMILES: O([C@]12C[C@H]([C@H](OC(=O)c3ccccc3)[C@@H]1[C@@H]1[C@@H]([C@H]([C@H]2OC(=O)C)C)[C@@H]2C(O[C@@](O)(CC2=O)[C@]1(O)C)(C)C)C)C(=O)C
• 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: 8.37266 ± 0.00019 Å
• b: 12.3721 ± 0.0003 Å
• c: 28.5539 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2957.82 ± 0.12 ų
• Cell temperature: 103.5 K
• Ambient diffraction temperature: 103.5 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: 0.0405
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No