Crystallography Open Database

Information card for entry 1503469

Preview

Coordinates	1503469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 O7
Calculated formula	C16 H20 O7
SMILES	O=C1c2c(O)cc(cc2[C@@H](O)[C@@H]2[C@H](O)[C@@](O)([C@@H](O)C[C@@H]12)C)OC
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	5.6703 ± 0.001 Å
b	10.858 ± 0.002 Å
c	23.955 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1474.9 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0487
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1503469.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503469.cif
37851	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503469 via cif-deposit CGI script.	1503469.cif