Information card for entry 1504125

Structure parameters

• Formula: C18 H21 O6
• Calculated formula: C18 H21 O6
• SMILES: O=C1OCC=C2[C@]31[C@H](CC1=CC(=O)OC[C@]41[C@@H]3O[C@H]([C@@H]2[C@H]4O)C)C.O=C1OCC=C2[C@@]31[C@@H](CC1=CC(=O)OC[C@@]41[C@H]3O[C@@H]([C@H]2[C@@H]4O)C)C
• Title of publication: Swerilactones A and B, anti-HBV new lactones from a tradtional Chinese herb: Swertia mileensis as a treatment for viral hepatitis.
• Authors of publication: Geng, Chang-An; Jiang, Zhi-Yong; Ma, Yun-Bao; Luo, Jie; Zhang, Xue-Mei; Wang, Hong-Ling; Shen, Yong; Zuo, Ai-Xue; Zhou, Jun; Chen, Ji-Jun
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 18
• Pages of publication: 4120 - 4123
• a: 7.4578 ± 0.0012 Å
• b: 15.834 ± 0.003 Å
• c: 7.0431 ± 0.0012 Å
• α: 90°
• β: 111.745 ± 0.002°
• γ: 90°
• Cell volume: 772.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No