Crystallography Open Database

Information card for entry 2244141

Preview

Coordinates	2244141.cif
Structure factors	2244141.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl (3<i>E</i>)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)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 0.25-hydrate
Formula	C24 H23.5 F N4 O4.25 S
Calculated formula	C24 H23.5 F N4 O4.25 S
Title of publication	Crystal structure and Hirshfeld surface analysis of ethyl (3<i>E</i>)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)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 0.25-hydrate
Authors of publication	Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Alfayomy, Abdallah M.; Ragab, Fatma A. F.; Abd ul-Malik, Mokhtar A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	9
a	14.4316 ± 0.0003 Å
b	10.8518 ± 0.0002 Å
c	15.594 ± 0.0003 Å
α	90°
β	109.941 ± 0.001°
γ	90°
Cell volume	2295.74 ± 0.08 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	0.0391
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
277183 (current)	2022-08-10	cif/ hkl/ Adding structures of 2244141 via cif-deposit CGI script.	2244141.cif 2244141.hkl