Crystallography Open Database

Information card for entry 1513742

Preview

Coordinates	1513742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N2 O3 S
Calculated formula	C15 H16 N2 O3 S
SMILES	Cc1c(c(=O)ccn1Cc1nc2ccccc2s1)O.CO
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	12.0704 ± 0.0006 Å
b	8.6513 ± 0.0004 Å
c	14.245 ± 0.0007 Å
α	90°
β	107.286 ± 0.001°
γ	90°
Cell volume	1420.34 ± 0.12 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
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	0.0443
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	1513742.cif
105589	2014-03-12	cif/ Adding structures of 1513737, 1513738, 1513739, 1513740, 1513741, 1513742, 1513743, 1513744 via cif-deposit CGI script.	1513742.cif