Information card for entry 1560807

Structure parameters

• Formula: C20 H26 O5
• Calculated formula: C20 H26 O5
• SMILES: O=C(O[C@H]1[C@H]2[C@H](OC(=O)[C@H]2C)C[C@H]([C@@H]2C=CC(=O)[C@@]12C)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: 7.5625 ± 0.0004 Å
• b: 11.8123 ± 0.0005 Å
• c: 21.2504 ± 0.0011 Å
• α: 90°
• β: 94.252 ± 0.005°
• γ: 90°
• Cell volume: 1893.08 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1291
• Residual factor for significantly intense reflections: 0.1251
• Weighted residual factors for significantly intense reflections: 0.3358
• Weighted residual factors for all reflections included in the refinement: 0.3386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No