Crystallography Open Database

Information card for entry 1517405

Preview

Coordinates	1517405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 O10
Calculated formula	C17 H20 O10
SMILES	O([C@]12C(=O)c3c(C(=O)[C@@]2(O)[C@H](O)[C@@H](O)[C@@](O)([C@@H]1O)C)c(O)cc(OC)c3)C
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	6.16471 ± 0.00007 Å
b	11.40078 ± 0.00015 Å
c	23.0795 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1622.09 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0283
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517405.cif
124705	2014-10-06	cif/ Updating files of 1517403, 1517404, 1517405, 1517406 Original log message: Adding full bibliography for 1517403--1517406.cif.	1517405.cif
122257	2014-08-20	cif/ Adding structures of 1517405 via cif-deposit CGI script.	1517405.cif