Crystallography Open Database

Information card for entry 1513741

Preview

Coordinates	1513741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 O3
Calculated formula	C13 H12 O3
SMILES	O(Cc1ccccc1)c1c(occc1=O)C
Title of publication	3-Hydroxy-4-pyridinone derivatives as metal ion and amyloid binding agents.
Authors of publication	Telpoukhovskaia, Maria A.; Rodríguez-Rodríguez, Cristina; Cawthray, Jacqueline F.; Scott, Lauren E.; Page, Brent D. G.; Alí-Torres, Jorge; Sodupe, Mariona; Bailey, Gwendolyn A.; Patrick, Brian O.; Orvig, Chris
Journal of publication	Metallomics : integrated biometal science
Year of publication	2014
Journal volume	6
Journal issue	2
Pages of publication	249 - 262
a	12.1889 ± 0.0005 Å
b	8.9564 ± 0.0004 Å
c	20.1062 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2194.97 ± 0.17 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	1513741.cif
105589	2014-03-12	cif/ Adding structures of 1513737, 1513738, 1513739, 1513740, 1513741, 1513742, 1513743, 1513744 via cif-deposit CGI script.	1513741.cif