Crystallography Open Database

Information card for entry 1559203

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Structure parameters

Formula	C19 H12 O6
Calculated formula	C19 H12 O6
SMILES	o1c2c(c3c(C(=O)O)cc(cc13)CC)C(=O)c1c(C2=O)c(O)ccc1
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	17.1407 ± 0.0004 Å
b	5.8301 ± 0.0001 Å
c	16.0134 ± 0.0003 Å
α	90°
β	113.648 ± 0.003°
γ	90°
Cell volume	1465.87 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0526
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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.	1559203.cif
256774	2020-09-26	cif/ Adding structures of 1559203 via cif-deposit CGI script.	1559203.cif