Crystallography Open Database

Information card for entry 1517404

Preview

Coordinates	1517404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 O7
Calculated formula	C16 H20 O7
SMILES	O=C1[C@@H]2[C@H]([C@@H](O)[C@](O)([C@H](O)C2)C)[C@@H](O)c2cc(OC)cc(O)c12
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	5.66941 ± 0.00019 Å
b	10.876 ± 0.0004 Å
c	23.9077 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1474.16 ± 0.09 Å³
Cell temperature	110.02 ± 0.1 K
Ambient diffraction temperature	110.02 ± 0.1 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	0.033
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	1517404.cif
124705	2014-10-06	cif/ Updating files of 1517403, 1517404, 1517405, 1517406 Original log message: Adding full bibliography for 1517403--1517406.cif.	1517404.cif
122256	2014-08-20	cif/ Adding structures of 1517404 via cif-deposit CGI script.	1517404.cif