Crystallography Open Database

Information card for entry 1513739

Preview

Coordinates	1513739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N3 O2 S
Calculated formula	C13 H11 N3 O2 S
SMILES	Cc1c(c(=O)ccn1c1ccc2c(c1)sc(n2)N)O
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	7.5968 ± 0.0002 Å
b	8.3252 ± 0.0002 Å
c	11.0399 ± 0.0003 Å
α	97.196 ± 0.002°
β	108.876 ± 0.002°
γ	110.229 ± 0.002°
Cell volume	597.4 ± 0.03 Å³
Cell temperature	90 ± 0.1 K
Ambient diffraction temperature	90 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1513739.cif
105589	2014-03-12	cif/ Adding structures of 1513737, 1513738, 1513739, 1513740, 1513741, 1513742, 1513743, 1513744 via cif-deposit CGI script.	1513739.cif