Crystallography Open Database

Information card for entry 2244137

Preview

Coordinates	2244137.cif
Structure factors	2244137.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl (3<i>E</i>)-5-(4-chlorophenyl)-3-{[(4-chlorophenyl)formamido]imino}-7-methyl-2<i>H</i>,3<i>H</i>,5<i>H</i>-[1,3]thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
Formula	C23 H20 Cl2 N4 O3 S
Calculated formula	C23 H20 Cl2 N4 O3 S
SMILES	Clc1ccc(C2N3C(=NC(=C2C(=O)OCC)C)SC/C3=N\NC(=O)c2ccc(Cl)cc2)cc1
Title of publication	Crystal structure and Hirshfeld surface analysis of ethyl (3<i>E</i>)-5-(4-chlorophenyl)-3-{[(4-chlorophenyl)formamido]imino}-7-methyl-2<i>H</i>,3<i>H</i>,5<i>H</i>-[1,3]thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
Authors of publication	Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Alfayomy, Abdallah M.; Seri, Sahar M. Abou; Abdel-Raheem, Shaban A. A.; Ul-Malik, Mokhtar A. Abd
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	8
a	14.8117 ± 0.0018 Å
b	10.7086 ± 0.0013 Å
c	15.1887 ± 0.0019 Å
α	90°
β	112.417 ± 0.003°
γ	90°
Cell volume	2227.1 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0362
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
276960 (current)	2022-07-27	cif/ hkl/ Adding structures of 2244137 via cif-deposit CGI script.	2244137.cif 2244137.hkl