Information card for entry 1558522

Structure parameters

• Formula: C21 H32 O6
• Calculated formula: C21 H32 O6
• SMILES: O(C)[C@@H]1OC(=O)C=C1[C@@H](O)C[C@@]1([C@H]2CC[C@@H](O)CC(=O)[C@@]2(CC[C@H]1C)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: 7.8764 ± 0.0007 Å
• b: 8.2662 ± 0.0007 Å
• c: 31.176 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2029.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No