Crystallography Open Database

Information card for entry 1557894

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Structure parameters

Formula	C20 H25 Cl O6
Calculated formula	C20 H25 Cl O6
SMILES	Clc1c2CC(=O)C[C@@H](O)CCCC/C=C/C[C@H](OC(=O)c2c(O)cc1O)C
Title of publication	Resorcylic Acid Lactones from an Ilyonectria sp.
Authors of publication	Zhou, Jia; Gao, Ying; Chang, Jin-Ling; Yu, Heng-Yi; Chen, Juan; Zhou, Ming; Meng, Xiang-Gao; Ruan, Han-Li
Journal of publication	Journal of Natural Products
Year of publication	2020
a	21.5791 ± 0.0002 Å
b	21.5791 ± 0.0002 Å
c	8.5971 ± 0.0001 Å
α	90°
β	90°
γ	120°
Cell volume	3466.96 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0276
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557894.cif
251109	2020-04-23	cif/ Adding structures of 1557894 via cif-deposit CGI script.	1557894.cif