Crystallography Open Database

Information card for entry 2311255

Preview

Coordinates	2311255.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(2-Fluorobenzylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5<i>H</i>-1,3-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
Formula	C23 H18 F2 N2 O3 S
Calculated formula	C23 H18 F2 N2 O3 S
SMILES	S1C(=C\c2c(F)cccc2)/C(=O)N2C(C(=C(N=C12)C)C(=O)OCC)c1ccc(F)cc1
Title of publication	Crystal structure of ethyl 2-(2-fluoro-benzyl-idene)-5-(4-fluoro-phen-yl)-7-methyl-3-oxo-2,3-di-hydro-5H-1,3-thia-zolo[3,2-a]pyrimidine-6-carb-oxy-late.
Authors of publication	Krishnamurthy, M. S.; Begum, Noor Shahina
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2014
Journal volume	70
Journal issue	Pt 12
Pages of publication	o1270 - 1
a	24.746 ± 0.005 Å
b	9.6879 ± 0.0017 Å
c	16.757 ± 0.003 Å
α	90°
β	92.022 ± 0.005°
γ	90°
Cell volume	4014.8 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
245728 (current)	2019-12-25	cif/ Adding structures of 2311255 via cif-deposit CGI script.	2311255.cif