Crystallography Open Database

Information card for entry 1548548

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Structure parameters

Formula	C22 H28 O8
Calculated formula	C22 H28 O8
SMILES	O(C(=O)C)[C@H]1[C@H](O)/C=C(/C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]2[C@H](OC(=O)C2=C)/C=C1/C)C
Title of publication	Germacrane-Type Sesquiterpenoids with Antiproliferative Activities from Eupatorium chinense
Authors of publication	Yu, Xiaoqin; Zhang, Qingqing; Tian, Li; Guo, Zhiyong; Liu, Chengxiong; Chen, Jianfeng; Ebrahim, Weaam; Liu, Zhen; Proksch, Peter; Zou, Kun
Journal of publication	Journal of Natural Products
Year of publication	2017
a	10.6433 ± 0.0002 Å
b	13.6676 ± 0.0003 Å
c	14.8419 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2159.03 ± 0.08 Å³
Cell temperature	99.9 ± 0.3 K
Ambient diffraction temperature	99.9 ± 0.3 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	0.0309
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0777
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548548.cif
204547	2017-12-28	cif/ Adding structures of 1548548 via cif-deposit CGI script.	1548548.cif