Information card for entry 1558525

Structure parameters

• Formula: C26 H36 O9
• Calculated formula: C26 H36 O9
• SMILES: O(C(=O)C)[C@@H]1CC[C@@H]2[C@@](C[C@H](OC(=O)C)C3=CC(=O)O[C@H]3OC(=O)C)([C@@H](CC[C@]2(C(=O)C1)C)C)C
• Title of publication: Callicarpins, Two Classes of Rearranged <i>ent</i>-Clerodane Diterpenoids from <i>Callicarpa</i> Plants Blocking NLRP3 Inflammasome-Induced Pyroptosis.
• Authors of publication: Pu, De-Bing; Zhang, Xing-Jie; Bi, De-Wen; Gao, Jun-Bo; Yang, Yan; Li, Xiao-Li; Lin, Jing; Li, Xiao-Nian; Zhang, Rui-Han; Xiao, Wei-Lie
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 2191 - 2199
• a: 6.6138 ± 0.0003 Å
• b: 10.491 ± 0.0005 Å
• c: 18.5288 ± 0.0009 Å
• α: 90°
• β: 99.538 ± 0.002°
• γ: 90°
• Cell volume: 1267.86 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0346
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No