Information card for entry 7220529

Structure parameters

• Formula: C20 H28 O4
• Calculated formula: C20 H28 O4
• SMILES: O=C1C(=C[C@H]2C(C)([C@H]2CC[C@@](O)(C)C[C@H]2C(=O)C(=C[C@]12O)C)C)C
• Title of publication: Natural Thioredoxin Reductase Inhibitors from Jatropha integerrima
• Authors of publication: yin, sheng; Zhu, Jian-Yong; Lou, Lan-Lan; Guo, Yan-Qiong; Li, Wei; Guo, Yan-Hong; Bao, Jing-Mei; Tang, Gui-Hua; Bu, Xianzhang
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 14.57764 ± 0.0001 Å
• b: 14.57764 ± 0.0001 Å
• c: 7.54977 ± 0.00006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1389.44 ± 0.017 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No