Crystallography Open Database

Information card for entry 1544486

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Structure parameters

Formula	C24 H34 O9
Calculated formula	C24 H34 O9
SMILES	O=C1CC[C@H]([C@@H](OC(=O)/C(=C\C)C)[C@H](O)[C@@H]2[C@H](OC(=O)C2=C)[C@@H](OC(=O)C(C)C)[C@]1(O)C)C
Title of publication	Isolation, Structure Elucidation, and Absolute Configuration of Highly Oxygenated Germacranolides from Carpesium cernuum.
Authors of publication	Liu, Qing-Xin; Yang, Yong-Xun; Zhang, Jian-Ping; Chen, Li-Ping; Shen, Yun-Heng; Li, Hui-Liang; Zhang, Wei-Dong
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	10
Pages of publication	2479 - 2486
a	9.8736 ± 0.0003 Å
b	18.0856 ± 0.0006 Å
c	27.7795 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4960.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.1267
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1846
Weighted residual factors for all reflections included in the refinement	0.219
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
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.	1544486.cif
187848	2016-11-05	cif/ Adding structures of 1544486 via cif-deposit CGI script.	1544486.cif