Crystallography Open Database

Information card for entry 1515458

Preview

Coordinates	1515458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N2 O2 S
Calculated formula	C13 H10 N2 O2 S
SMILES	Cc1c(c(=O)ccn1c1nc2ccccc2s1)O
Title of publication	N-Aryl-substituted 3-(β-D-glucopyranosyloxy)-2-methyl-4(1H)-pyridinones as agents for Alzheimer's therapy
Authors of publication	Scott, Lauren E.; Telpoukhovskaia, Maria; Rodríguez-Rodríguez, Cristina; Merkel, Michael; Bowen, Meryn L.; Page, Brent D. G.; Green, David E.; Storr, Tim; Thomas, Fancy; Allen, David D.; Lockman, Paul R.; Patrick, Brian O.; Adam, Michael J.; Orvig, Chris
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	4
Pages of publication	642
a	10.3006 ± 0.0012 Å
b	7.8737 ± 0.001 Å
c	13.7999 ± 0.0016 Å
α	90°
β	93.837 ± 0.004°
γ	90°
Cell volume	1116.7 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0365
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	1515458.cif
111817	2014-04-28	cif/ Adding structures of 1515452, 1515453, 1515454, 1515455, 1515456, 1515457, 1515458, 1515459 via cif-deposit CGI script.	1515458.cif