Crystallography Open Database

Information card for entry 1557885

Preview

Coordinates	1557885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20.5 H28 Cl O7
Calculated formula	C20.5 H28 Cl O7
SMILES	C[C@@H]1C/C=C/CCCC[C@@H](CC(=O)Cc2c(c(cc(c2C(=O)O1)O)O)Cl)O.CO.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	13.1677 ± 0.0004 Å
b	15.9113 ± 0.0004 Å
c	20.4458 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4283.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.1315
Residual factor for significantly intense reflections	0.1123
Weighted residual factors for significantly intense reflections	0.2542
Weighted residual factors for all reflections included in the refinement	0.2631
Goodness-of-fit parameter for all reflections included in the refinement	1.334
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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