Crystallography Open Database

Information card for entry 2311614

Preview

Coordinates	2311614.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(3-Benzylamino-2-oxo-1,2-dihydropyridin-1-yl)-<i>N</i>-(3,4-dichlorobenzyl)acetamide
Formula	C21 H19 Cl2 N3 O2
Calculated formula	C21 H19 Cl2 N3 O2
SMILES	Clc1ccc(CNC(=O)Cn2c(=O)c(NCc3ccccc3)ccc2)cc1Cl
Title of publication	The glycogen phosphorylase inhibitor 2-(3-benzylamino-2-oxo-1,2-dihydropyridin-1-yl)-N-(3,4-dichlorobenzyl)acetamide.
Authors of publication	Popova, Inessa; Healy, Peter C.; Loughlin, Wendy A.; Karis, N. David; Jenkins, Ian D.
Journal of publication	Acta crystallographica. Section C, Crystal structure communications
Year of publication	2013
Journal volume	69
Journal issue	Pt 11
Pages of publication	1408 - 1410
a	18.9215 ± 0.0008 Å
b	11.5507 ± 0.0005 Å
c	8.9392 ± 0.0003 Å
α	90°
β	93.874 ± 0.003°
γ	90°
Cell volume	1949.26 ± 0.14 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0833
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246026 (current)	2019-12-26	cif/ Adding structures of 2311614 via cif-deposit CGI script.	2311614.cif