Crystallography Open Database

Information card for entry 1530687

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Structure parameters

Formula	C26 H40 O9
Calculated formula	C26 H40 O9
SMILES	O1[C@]2([C@]3(CC[C@@H](O)[C@](COC(=O)C)([C@@H]3[C@H](OC(=O)C)C(=O)[C@H]2C)C)C)CC[C@]1(CCOC(=O)C)C
Title of publication	Anti-inflammatory Labdane Diterpenoids from Leonurus macranthus.
Authors of publication	Huang, Zheng; Zhu, Zhi-Xiang; Li, Yue-Ting; Pang, Dao-Ran; Zheng, Jiao; Zhang, Qian; Zhao, Yun-Fang; Ferreira, Daneel; Zjawiony, Jordan K.; Tu, Peng-Fei; Li, Jun
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	9
Pages of publication	2276 - 2285
a	7.9069 ± 0.0004 Å
b	8.1826 ± 0.0003 Å
c	38.9732 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2521.53 ± 0.19 Å³
Cell temperature	103.5 K
Ambient diffraction temperature	103.5 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	0.038
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301778 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure.	1530687.cif
160545	2015-10-06	cif/ Updating files of 1530687 Original log message: Adding full bibliography for 1530687.cif.	1530687.cif
155831	2015-09-10	cif/ Adding structures of 1530687 via cif-deposit CGI script.	1530687.cif