Crystallography Open Database

Information card for entry 1559198

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Structure parameters

Formula	C20 H14 O5
Calculated formula	C20 H14 O5
SMILES	O=C1c2c(C(=O)c3c(O)cc4c(c(O)cc(c4)CC)c13)c(O)ccc2
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	22.7722 ± 0.0009 Å
b	21.0367 ± 0.0012 Å
c	6.7533 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3235.2 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0901
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1687
Weighted residual factors for all reflections included in the refinement	0.1896
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1559198.cif
256768	2020-09-26	cif/ Adding structures of 1559198 via cif-deposit CGI script.	1559198.cif