Crystallography Open Database

Information card for entry 1557889

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Structure parameters

Formula	C18 H21 Cl O7
Calculated formula	C18 H21 Cl O7
SMILES	O=C1O[C@H](C)CC[C@@H](C(=O)CCCC(=O)Cc2c1c(O)cc(O)c2Cl)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	8.9035 ± 0.0004 Å
b	9.1206 ± 0.0004 Å
c	11.7648 ± 0.0005 Å
α	90°
β	110.431 ± 0.002°
γ	90°
Cell volume	895.26 ± 0.07 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 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	0.0327
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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.	1557889.cif
251104	2020-04-23	cif/ Adding structures of 1557889 via cif-deposit CGI script.	1557889.cif