Information card for entry 1544488

Structure parameters

• Formula: C25 H36 O9
• Calculated formula: C25 H36 O9
• SMILES: O1[C@H]2C[C@H]([C@]1(O)[C@H](OC(=O)/C(=C\C)C)[C@@H]1[C@H](OC(=O)C1=C)[C@@H](OC(=O)[C@@H](CC)C)[C@@](O)(C2)C)C
• Title of publication: Isolation, Structure Elucidation, and Absolute Configuration of Highly Oxygenated Germacranolides from Carpesium cernuum.
• Authors of publication: Liu, Qing-Xin; Yang, Yong-Xun; Zhang, Jian-Ping; Chen, Li-Ping; Shen, Yun-Heng; Li, Hui-Liang; Zhang, Wei-Dong
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 2479 - 2486
• a: 18.458 ± 0.0002 Å
• b: 18.458 ± 0.0002 Å
• c: 28.8647 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8516.61 ± 0.18 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 3
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No