Crystallography Open Database

Information card for entry 4105620

Preview

Structure parameters

Formula	C20 H18 O3
Calculated formula	C20 H18 O3
SMILES	O(c1c(O)c(c(OC)cc1c1ccccc1)c1ccccc1)C
Title of publication	Metabolites from the Induced Expression of Cryptic Single Operons Found in the Genome of Burkholderia pseudomallei
Authors of publication	John B. Biggins; Xiaofei Liu; Zhiyang Feng; Sean F. Brady
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	1638 - 1641
a	10.6588 ± 0.0008 Å
b	20.2223 ± 0.0014 Å
c	7.4519 ± 0.0006 Å
α	90°
β	90.946 ± 0.003°
γ	90°
Cell volume	1606 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4105620.cif
178802	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/56.	4105620.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105620.cif
52380	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105620 via cif-deposit CGI script.	4105620.cif