Information card for entry 1520672

Structure parameters

• Formula: C11 H14 O3
• Calculated formula: C11 H14 O3
• SMILES: O=C1O[C@@H]2[C@H](C=CC(=O)[C@H](C2)C)[C@H]1C
• Title of publication: Bioactive Sesquiterpenes and Lignans from the Fruits of Xanthium sibiricum.
• Authors of publication: Shi, Yu-Sheng; Liu, Yun-Bao; Ma, Shuang-Gang; Li, Yong; Qu, Jing; Li, Li; Yuan, Shao-Peng; Hou, Qi; Li, Yu-Huan; Jiang, Jian-Dong; Yu, Shi-Shan
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 7
• Pages of publication: 1526 - 1535
• a: 6.1491 ± 0.0005 Å
• b: 8.0979 ± 0.0005 Å
• c: 20.2092 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1006.31 ± 0.12 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0479
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No