Information card for entry 1520671

Structure parameters

• Formula: C15 H16 O3
• Calculated formula: C15 H16 O3
• SMILES: O=C1C2=C(C(=O)O[C@@H]2[C@H]2C(=C)[C@@H]3[C@@H](C3)[C@@]2(C1)C)C
• 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: 9.6557 ± 0.0017 Å
• b: 9.6557 ± 0.0017 Å
• c: 26.319 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2453.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No