Crystallography Open Database

Information card for entry 2311325

Preview

Coordinates	2311325.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Amino-4-(4-chlorophenyl)-1-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Formula	C23 H20 Cl N3 O
Calculated formula	C23 H20 Cl N3 O
SMILES	Clc1ccc(C2C3=C(N(C(=C2C#N)N)c2ccc(cc2)C)CCCC3=O)cc1
Title of publication	Crystal structure of 2-amino-4-(4-chloro-phen-yl)-1-(4-methyl-phen-yl)-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carbo-nitrile.
Authors of publication	Mohamed, Shaaban K.; Akkurt, Mehmet; Jasinski, Jerry P.; Allah, Omyma A A Abd; Albayati, Mustafa R.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 12
Pages of publication	o949 - 50
a	8.7759 ± 0.0003 Å
b	10.6399 ± 0.0003 Å
c	20.7929 ± 0.0007 Å
α	90°
β	93.842 ± 0.003°
γ	90°
Cell volume	1937.17 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0739
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
245795 (current)	2019-12-25	cif/ Adding structures of 2311325 via cif-deposit CGI script.	2311325.cif