Information card for entry 1504181

Structure parameters

• Formula: C20 H22 O9
• Calculated formula: C20 H22 O9
• SMILES: O=C1OCCC2=C(C=O)[C@@H](O[C@@H]3CC=C4[C@@H](O[C@@H](O)C5=C4CCOC5=O)[C@]123)C.O.O=C1OCCC2=C(C=O)[C@H](O[C@H]3CC=C4[C@H](O[C@H](O)C5=C4CCOC5=O)[C@@]123)C.O
• Title of publication: Swerilactones C and D, anti-HBV new lactones from a traditional Chinese herb: Swertia mileensis.
• Authors of publication: Geng, Chang-An; Zhang, Xue-Mei; Shen, Yong; Zuo, Ai-Xue; Liu, Ji-Feng; Ma, Yun-Bao; Luo, Jie; Zhou, Jun; Jiang, Zhi-yong; Chen, Ji-Jun
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 4838 - 4841
• a: 8.6844 ± 0.0014 Å
• b: 14.094 ± 0.002 Å
• c: 17 ± 0.003 Å
• α: 73.293 ± 0.002°
• β: 87.688 ± 0.002°
• γ: 72.958 ± 0.002°
• Cell volume: 1903.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1846
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.2441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No