Crystallography Open Database

Information card for entry 1557886

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Structure parameters

Formula	C18 H21 Cl O6
Calculated formula	C18 H21 Cl O6
SMILES	C[C@@H]1C[C@H](/C=C\CCCC(=O)Cc2c(c(cc(c2C(=O)O1)O)O)Cl)O
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	6.6956 ± 0.0002 Å
b	11.5295 ± 0.0003 Å
c	11.5446 ± 0.0003 Å
α	90°
β	90.49 ± 0.001°
γ	90°
Cell volume	891.17 ± 0.04 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.177
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
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.	1557886.cif
251101	2020-04-23	cif/ Adding structures of 1557886 via cif-deposit CGI script.	1557886.cif