Information card for entry 4034864

Structure parameters

• Formula: C45 H50 O13
• Calculated formula: C45 H50 O13
• SMILES: O1[C@]23CC[C@]4(O)[C@]1(O[C@]2(O)C[C@H]1C(=C)CC[C@@H]2[C@H](OC(=O)C2=C)[C@@H]31)C1=C2[C@](O)(CC[C@@]31C(=O)C[C@H]1C(=C)CC[C@@H]5[C@H](OC(=O)C5=C)[C@@H]31)CC[C@H]1C(=C)C(=O)O[C@@H]1[C@@H]42.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: 14.8145 ± 0.0014 Å
• b: 15.5156 ± 0.0015 Å
• c: 19.1787 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4408.3 ± 0.7 ų
• Cell temperature: 205 K
• Ambient diffraction temperature: 205 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: 0.0437
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No