Crystallography Open Database

Information card for entry 1560806

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Structure parameters

Formula	C24 H36 O6
Calculated formula	C24 H36 O6
SMILES	[C@@H]12[C@H](C[C@H]([C@]1(C[C@H]1[C@H](C[C@H]2C)OC(=O)C1=C)C)OC(=O)CC(C)C)OC(=O)C(C)C
Title of publication	Cytotoxic and Anti-Inflammatory Sesquiterpenes from the Whole Plants of <i>Centipeda minima</i>.
Authors of publication	Xue, Peng-Hui; Zhang, Nan; Liu, Da; Zhang, Qing-Ran; Duan, Jing-Shi; Yu, Ya-Qin; Li, Jin-Yan; Cao, Shi-Jie; Zhao, Feng; Kang, Ning; Qiu, Feng
Journal of publication	Journal of natural products
Year of publication	2021
Journal volume	84
Journal issue	2
Pages of publication	247 - 258
a	6.6873 ± 0.0002 Å
b	15.0723 ± 0.0004 Å
c	24.1896 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2438.14 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0757
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.2136
Weighted residual factors for all reflections included in the refinement	0.2259
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1560806.cif
262429	2021-03-04	cif/ Adding structures of 1560806 via cif-deposit CGI script.	1560806.cif