Information card for entry 1558524

Structure parameters

• Common name: xpc67
• Formula: C21 H34 O8
• Calculated formula: C21 H32 O8
• SMILES: O=C1O[C@@H](O)C(=C1)[C@@H](O)C[C@@]1([C@H]2C[C@H](C(=O)OC)[C@](O)([C@@]2(CC[C@H]1C)C)C)C.O
• 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: 8.4232 ± 0.0011 Å
• b: 30.675 ± 0.004 Å
• c: 8.5481 ± 0.0011 Å
• α: 90°
• β: 101.44 ± 0.006°
• γ: 90°
• Cell volume: 2164.8 ± 0.5 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: 0.1566
• Residual factor for significantly intense reflections: 0.1454
• Weighted residual factors for significantly intense reflections: 0.3939
• Weighted residual factors for all reflections included in the refinement: 0.4141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.752
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No