Crystallography Open Database

Information card for entry 2243766

Preview

Coordinates	2243766.cif
Structure factors	2243766.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(4-Chlorophenyl)-4-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
Formula	C23 H21 Cl N2 O3
Calculated formula	C23 H21 Cl N2 O3
SMILES	Clc1ccc([C@H]2[C@@H](C(=O)N(C3=C2C(=O)CCC3)c2ccc(cc2)C)C(=O)N)cc1.Clc1ccc([C@@H]2[C@H](C(=O)N(C3=C2C(=O)CCC3)c2ccc(cc2)C)C(=O)N)cc1
Title of publication	Crystal structures of 1-(4-chlorophenyl)-4-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid and 4-(4-methoxyphenyl)-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
Authors of publication	Allah, Omyma A. Abd; Kaur, Manpreet; Akkurt, Mehmet; Mohamed, Shaaban K.; Tamam, Asmaa H. A.; Elgarhy, Sahar M. I.; Jasinski, Jerry P.
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	4
Pages of publication	351 - 355
a	27.9446 ± 0.0004 Å
b	8.4311 ± 0.0001 Å
c	35.0101 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	8248.51 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
262791 (current)	2021-03-06	cif/ hkl/ Adding structures of 2243766, 2243767 via cif-deposit CGI script.	2243766.cif 2243766.hkl