Crystallography Open Database

Information card for entry 1504468

Preview

Coordinates	1504468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O7
Calculated formula	C16 H16 O7
SMILES	[C@@]1(C(=C\OC)/C(=O)c2c(cc(cc2C1=O)OC)O)(O)CC(=O)C
Title of publication	Ascomycones A-C, heptaketide metabolites from an unidentified ascomycete.
Authors of publication	Opatz, Till; Kolshorn, Heinz; Thines, Eckhard; Anke, Heidrun
Journal of publication	Journal of natural products
Year of publication	2008
Journal volume	71
Journal issue	11
Pages of publication	1973 - 1976
a	8.0031 ± 0.0004 Å
b	17.5926 ± 0.0006 Å
c	10.8678 ± 0.0006 Å
α	90°
β	107.005 ± 0.005°
γ	90°
Cell volume	1463.24 ± 0.13 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.1242
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.2312
Weighted residual factors for all reflections included in the refinement	0.2763
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 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.	1504468.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504468.cif
42087	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504468 via cif-deposit CGI script.	1504468.cif