Information card for entry 1544493

Structure parameters

• Formula: C26 H40 O10
• Calculated formula: C26 H40 O10
• SMILES: O=C1CC[C@H]([C@@H](OC(=O)CC(C)C)[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2COC)[C@@H](OC(=O)C(=C\C)/C)[C@]1(O)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: 22.8955 ± 0.0003 Å
• b: 22.8955 ± 0.0003 Å
• c: 9.7127 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4409.31 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 3
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No