Information card for entry 1559094

Structure parameters

• Formula: C20 H25 O5.5
• Calculated formula: C20 H24 O5.5
• SMILES: O.O=C1C(C2=C(O)C(=O)C(=C(CCC3=CCOC3=O)[C@@]2(C)CC1)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: 7.7633 ± 0.0002 Å
• b: 10.4691 ± 0.0003 Å
• c: 22.3209 ± 0.0007 Å
• α: 90°
• β: 90.211 ± 0.001°
• γ: 90°
• Cell volume: 1814.11 ± 0.09 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: 0.0782
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No