Crystallography Open Database

Information card for entry 1503707

Preview

Coordinates	1503707.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 O8
Calculated formula	C16 H12 O8
SMILES	O[C@]1(C2C(=O)c3c(OC=2OC=C(C1=O)C)cccc3O)C(=O)OC
Title of publication	Xanthepinone, an antimicrobial polyketide from a soil fungus closely related to Phoma medicaginis.
Authors of publication	Liermann, Johannes C.; Kolshorn, Heinz; Opatz, Till; Thines, Eckhard; Anke, Heidrun
Journal of publication	Journal of natural products
Year of publication	2009
Journal volume	72
Journal issue	10
Pages of publication	1905 - 1907
a	7.9214 ± 0.001 Å
b	10.7896 ± 0.0014 Å
c	8.7901 ± 0.0011 Å
α	90°
β	104.961 ± 0.002°
γ	90°
Cell volume	725.81 ± 0.16 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0449
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0604
Goodness-of-fit parameter for all reflections included in the refinement	0.886
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.	1503707.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503707.cif
39006	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503707 via cif-deposit CGI script.	1503707.cif