Information card for entry 1559095

Structure parameters

• Formula: C22 H32 O6
• Calculated formula: C22 H32 O6
• SMILES: O(C(=O)C)[C@@H]1CC[C@@]2([C@@](O)(CCc3ccoc3)[C@@H]([C@@H](O)C(=O)[C@H]2C1(C)C)C)C
• Title of publication: Structurally Diverse Labdane Diterpenoids from <i>Leonurus japonicus</i> and Their Anti-inflammatory Properties in LPS-Induced RAW264.7 Cells.
• Authors of publication: Zhang, Xing-Jie; Zhong, Wei-Mao; Liu, Rui-Xue; Wang, Yong-Mei; Luo, Ting; Zou, Yan; Qin, Hua-Yan; Li, Xiao-Li; Zhang, Ruihan; Xiao, Wei-Lie
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 9
• Pages of publication: 2545 - 2558
• a: 9.4086 ± 0.0002 Å
• b: 11.8075 ± 0.0003 Å
• c: 18.603 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2066.65 ± 0.08 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: 0.0429
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No