Crystallography Open Database

Information card for entry 1515457

Preview

Coordinates	1515457.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 N2 O3
Calculated formula	C13 H16 N2 O3
SMILES	c1(ccc(cc1)n1ccc(=O)c(c1C)O)NC.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	8.2835 ± 0.0004 Å
b	13.979 ± 0.0007 Å
c	10.5581 ± 0.0005 Å
α	90°
β	90.255 ± 0.002°
γ	90°
Cell volume	1222.56 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1515457.cif
111817	2014-04-28	cif/ Adding structures of 1515452, 1515453, 1515454, 1515455, 1515456, 1515457, 1515458, 1515459 via cif-deposit CGI script.	1515457.cif