Information card for entry 1560804

Structure parameters

• Formula: C20 H28 O5
• Calculated formula: C20 H28 O5
• SMILES: [C@@H]12CCC(=O)[C@]1([C@H]([C@H]1[C@@H](C[C@H]2C)OC(=O)[C@H]1C)OC(=O)C(=C\C)/C)C
• Title of publication: Cytotoxic and Anti-Inflammatory Sesquiterpenes from the Whole Plants of <i>Centipeda minima</i>.
• Authors of publication: Xue, Peng-Hui; Zhang, Nan; Liu, Da; Zhang, Qing-Ran; Duan, Jing-Shi; Yu, Ya-Qin; Li, Jin-Yan; Cao, Shi-Jie; Zhao, Feng; Kang, Ning; Qiu, Feng
• Journal of publication: Journal of natural products
• Year of publication: 2021
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 247 - 258
• a: 7.9582 ± 0.0002 Å
• b: 23.6809 ± 0.0004 Å
• c: 10.0261 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1889.49 ± 0.07 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0366
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No