Crystallography Open Database

Information card for entry 2311252

Preview

Coordinates	2311252.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 5-(3-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-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 H18 F2 N2 O3 S
Calculated formula	C23 H18 F2 N2 O3 S
SMILES	S1/C(=C\c2ccc(F)cc2)C(=O)N2C1=NC(=C(C2c1cc(F)ccc1)C(=O)OCC)C
Title of publication	Crystal structure of ethyl 5-(3-fluoro-phen-yl)-2-[(4-fluoro-phen-yl)methyl-idene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.
Authors of publication	Krishnamurthy, M. S.; Nagarajaiah, H.; Begum, Noor Shahina
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2014
Journal volume	70
Journal issue	Pt 11
Pages of publication	o1187 - 8
a	9.4358 ± 0.0005 Å
b	10.7862 ± 0.0006 Å
c	20.2246 ± 0.0011 Å
α	90°
β	92.159 ± 0.001°
γ	90°
Cell volume	2056.93 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
245725 (current)	2019-12-25	cif/ Adding structures of 2311252 via cif-deposit CGI script.	2311252.cif