Crystallography Open Database

Information card for entry 1557884

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Structure parameters

Formula	C19 H21 Cl O8
Calculated formula	C19 H21 Cl O8
SMILES	Clc1c2CC(=O)/C=C/[C@H]3O[C@H]3[C@H]3O[C@@H]3C[C@H](OC(=O)c2c(O)cc1O)C.OC
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	9.53453 ± 0.00007 Å
b	5.13144 ± 0.00004 Å
c	18.92992 ± 0.00013 Å
α	90°
β	95.899 ± 0.0007°
γ	90°
Cell volume	921.258 ± 0.012 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0234
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	1557884.cif
251099	2020-04-23	cif/ Adding structures of 1557884 via cif-deposit CGI script.	1557884.cif