Information card for entry 1544494

Structure parameters

• Formula: C23 H34 O8
• Calculated formula: C23 H34 O8
• SMILES: O[C@]1(CCC[C@H](C(=O)[C@@H](OC(=O)C(C)C)[C@@H]2[C@H](OC(=O)C2=C)[C@H]1OC(=O)C(C)C)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: 5.7156 ± 0.0001 Å
• b: 18.5622 ± 0.0002 Å
• c: 23.127 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2453.64 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0438
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No