Crystallography Open Database

Information card for entry 2231213

Preview

Coordinates	2231213.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(2-Chloro-6,7-dimethylquinolin-3-yl)-2,3-dihydroquinolin-4(1<i>H</i>)-one
Formula	C20 H17 Cl N2 O
Calculated formula	C20 H17 Cl N2 O
SMILES	c1(c(cc2cc(c(cc2n1)C)C)C1CC(=O)c2ccccc2N1)Cl
Title of publication	2-(2-Chloro-6,7-dimethylquinolin-3-yl)-2,3-dihydroquinolin-4(1<i>H</i>)-one
Authors of publication	Benzerka, Saida; Bouraiou, Abdelmalek; Bouacida, Sofiane; Roisnel, Thierry; Belfaitah, Ali
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	8
Pages of publication	o2084 - o2085
a	7.7345 ± 0.0004 Å
b	10.6196 ± 0.0006 Å
c	11.3463 ± 0.0004 Å
α	96.425 ± 0.002°
β	100.068 ± 0.003°
γ	109.576 ± 0.001°
Cell volume	849.84 ± 0.07 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 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	0.085
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2231213.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2231213.cif
27126	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2231213 via cif-deposit CGI script.	2231213.cif