Crystallography Open Database

Information card for entry 1517406

Preview

Coordinates	1517406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 O6
Calculated formula	C19 H20 O6
SMILES	Oc1c2c(C(=O)C3=C(C2=O)C[C@H]2OC(O[C@]2(C3)C)(C)C)cc(OC)c1
Title of publication	Bioactive Anthraquinone Derivatives from the Mangrove-Derived Fungus Stemphylium sp. 33231.
Authors of publication	Zhou, Xue-Ming; Zheng, Cai-Juan; Chen, Guang-Ying; Song, Xiao-Ping; Han, Chang-Ri; Li, Gao-Nan; Fu, Yan-Hui; Chen, Wen-Hao; Niu, Zhi-Gang
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	9
Pages of publication	2021 - 2028
a	7.9773 ± 0.0001 Å
b	20.0228 ± 0.0003 Å
c	20.8545 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3331.05 ± 0.08 Å³
Cell temperature	119.99 ± 0.18 K
Ambient diffraction temperature	119.99 ± 0.18 K
Number of distinct elements	3
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	0.0335
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1517406.cif
124705	2014-10-06	cif/ Updating files of 1517403, 1517404, 1517405, 1517406 Original log message: Adding full bibliography for 1517403--1517406.cif.	1517406.cif
122258	2014-08-20	cif/ Adding structures of 1517406 via cif-deposit CGI script.	1517406.cif