Crystallography Open Database

Information card for entry 1559202

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Structure parameters

Formula	C20 H16 O7
Calculated formula	C20 H16 O7
SMILES	O=C(OC)c1c(c(O)cc(c1)CC)C1=C(O)C(=O)c2c(C1=O)cccc2O
Title of publication	<i>S</i>-Bridged Thioether and Structure-Diversified Angucyclinone Derivatives from the South China Sea-Derived <i>Micromonospora echinospora</i> SCSIO 04089.
Authors of publication	Fang, Zhuangjie; Jiang, Xiaodong; Zhang, Qingbo; Zhang, Liping; Zhang, Wenjun; Yang, Chunfang; Zhang, Haibo; Zhu, Yiguang; Zhang, Changsheng
Journal of publication	Journal of natural products
Year of publication	2020
a	9.4014 ± 0.0003 Å
b	9.5711 ± 0.0003 Å
c	19.3229 ± 0.0005 Å
α	90°
β	102.198 ± 0.003°
γ	90°
Cell volume	1699.45 ± 0.09 Å³
Cell temperature	99.9 ± 0.6 K
Ambient diffraction temperature	99.9 ± 0.6 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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.	1559202.cif
256773	2020-09-26	cif/ Adding structures of 1559202 via cif-deposit CGI script.	1559202.cif