Information card for entry 4034863

Structure parameters

• Formula: C45 H48 O10
• Calculated formula: C45 H48 O10
• SMILES: O1[C@@H]2[C@@H]3C4=C(C(=O)[C@H]3CC[C@H]3[C@@H]5[C@H]6OC(=O)C(=C)[C@@H]6CCC(=C)[C@@H]5CC3=O)[C@]3([C@@H]5[C@H]6OC(=O)C(=C)[C@@H]6CCC(=C)[C@@H]5CC3=O)CC[C@]4(O)CC[C@H]2C(=C)C1=O
• Title of publication: Ainsliatriolides A and B, Two Guaianolide Trimers from Ainsliaea fragrans and Their Cytotoxic Activities.
• Authors of publication: Zhang, Rui; Tang, Chunping; Liu, Hong-Chun; Ren, Yongmei; Xu, Cheng-Hui; Ke, Chang-Qiang; Yao, Sheng; Huang, Xun; Ye, Yang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 14175 - 14180
• a: 8.6493 ± 0.0003 Å
• b: 11.5382 ± 0.0004 Å
• c: 39.4347 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3935.5 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0359
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No