Information card for entry 1548548

Structure parameters

• Formula: C22 H28 O8
• Calculated formula: C22 H28 O8
• SMILES: O(C(=O)C)[C@H]1[C@H](O)/C=C(/C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]2[C@H](OC(=O)C2=C)/C=C1/C)C
• Title of publication: Germacrane-Type Sesquiterpenoids with Antiproliferative Activities from Eupatorium chinense
• Authors of publication: Yu, Xiaoqin; Zhang, Qingqing; Tian, Li; Guo, Zhiyong; Liu, Chengxiong; Chen, Jianfeng; Ebrahim, Weaam; Liu, Zhen; Proksch, Peter; Zou, Kun
• Journal of publication: Journal of Natural Products
• Year of publication: 2017
• a: 10.6433 ± 0.0002 Å
• b: 13.6676 ± 0.0003 Å
• c: 14.8419 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2159.03 ± 0.08 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 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: 0.0309
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No