Crystallography Open Database

Information card for entry 1560804

Preview

Structure parameters

Formula	C20 H28 O5
Calculated formula	C20 H28 O5
SMILES	[C@@H]12CCC(=O)[C@]1([C@H]([C@H]1[C@@H](C[C@H]2C)OC(=O)[C@H]1C)OC(=O)C(=C\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	7.9582 ± 0.0002 Å
b	23.6809 ± 0.0004 Å
c	10.0261 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1889.49 ± 0.07 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 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	0.0366
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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.	1560804.cif
262427	2021-03-04	cif/ Adding structures of 1560804 via cif-deposit CGI script.	1560804.cif