Crystallography Open Database

Information card for entry 1557891

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Structure parameters

Formula	C19 H23 Cl O8
Calculated formula	C19 H23 Cl O8
SMILES	C[C@@H]1C[C@H]([C@@H]2[C@@H](C=CC=C(Cc3c(c(cc(c3C(=O)O1)O)O)Cl)O2)OC)O.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	5.0563 ± 0.0001 Å
b	19.3072 ± 0.0004 Å
c	19.3617 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1890.15 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0505
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1557891.cif
251106	2020-04-23	cif/ Adding structures of 1557891 via cif-deposit CGI script.	1557891.cif