Crystallography Open Database

Information card for entry 1559095

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559095.cif
257123	2020-10-04	cif/ Updating files of 1559094, 1559095 Original log message: Adding full bibliography for 1559094--1559095.cif.	1559095.cif
256464	2020-09-17	cif/ Adding structures of 1559095 via cif-deposit CGI script.	1559095.cif