Crystallography Open Database

Information card for entry 2238740

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Structure parameters

Chemical name	2-(2-Chloro-8-methylquinolin-3-yl)-4-phenyl-1,2-dihydroquinazoline
Formula	C24 H18 Cl N3
Calculated formula	C24 H18 Cl N3
SMILES	Clc1nc2c(cc1C1Nc3ccccc3C(=N1)c1ccccc1)cccc2C
Title of publication	2-(2-Chloro-8-methylquinolin-3-yl)-4-phenyl-1,2-dihydroquinazoline
Authors of publication	Derabli, Chamseddine; Boulcina, Raouf; Bouacida, Sofiane; Merazig, Hocine; Debache, Abdelmadjid
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1719 - o1720
a	14.4553 ± 0.0013 Å
b	8.7501 ± 0.0009 Å
c	16.863 ± 0.0016 Å
α	90°
β	119.696 ± 0.006°
γ	90°
Cell volume	1852.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.037
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238740.cif
176798	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.	2238740.cif
91148	2013-12-09	cif/ Adding structures of 2238740 via cif-deposit CGI script.	2238740.cif