Crystallography Open Database

Information card for entry 1503470

Preview

Coordinates	1503470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 O8
Calculated formula	C16 H22 O9
SMILES	O=C1[C@H]2[C@H]([C@H](O)c3cc(OC)cc(O)c13)[C@@H]([C@@](O)([C@@H](O)[C@@H]2O)C)O.O
Title of publication	Bioactive Hydroanthraquinones and Anthraquinone Dimers from a Soft Coral-Derived Alternaria sp. Fungus.
Authors of publication	Zheng, Cai-Juan; Shao, Chang-Lun; Guo, Zhi-Yong; Chen, Jian-Feng; Deng, Dong-Sheng; Yang, Kai-Lin; Chen, Yi-Yan; Fu, Xiu-Mei; She, Zhi-Gang; Lin, Yong-Cheng; Wang, Chang-Yun
Journal of publication	Journal of natural products
Year of publication	2012
Journal volume	75
Journal issue	2
Pages of publication	189 - 197
a	5.3587 ± 0.0011 Å
b	13.167 ± 0.003 Å
c	11.052 ± 0.002 Å
α	90°
β	99.957 ± 0.004°
γ	90°
Cell volume	768.1 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1503470.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503470.cif
37852	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503470 via cif-deposit CGI script.	1503470.cif