Information card for entry 1542667

Structure parameters

• Formula: C26 H34 O8
• Calculated formula: C26 H34 O8
• SMILES: O([C@@H]1[C@H]2[C@@](OC(=O)C)(C(=O)[C@]3([C@@H]4CC(C)(C(=O)C4=C[C@@H]([C@@H]2OC(=O)C)C3)C)C)C[C@@H]1C)C(=O)C
• Title of publication: One-Step Semisynthesis of a Segetane Diterpenoid from a Jatrophane Precursor via a Diels-Alder Reaction.
• Authors of publication: Wan, Luo-Sheng; Shao, Li-Dong; Fu, Liangbing; Xu, Jun; Zhu, Guo-Lei; Peng, Xing-Rong; Li, Xiao-Nian; Li, Yan; Qiu, Ming-Hua
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 496 - 499
• a: 7.8754 ± 0.0001 Å
• b: 9.4243 ± 0.0001 Å
• c: 32.1424 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2385.61 ± 0.05 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: 0.0311
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No