Crystallography Open Database

Information card for entry 4028448

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Coordinates	4028448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 F2 N2 O S
Calculated formula	C22 H14 F2 N2 O S
SMILES	c1(ccc(cc1)F)NC(=O)c1c(c2ccc(cc2)F)sc(c2ccccc2)n1
Title of publication	Synthesis of 2,4,5-Trisubstituted Thiazoles via Lawesson's Reagent-Mediated Chemoselective Thionation-Cyclization of Functionalized Enamides
Authors of publication	S. Vijay Kumar; G. Parameshwarappa; H. Ila
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	7362 - 7369
a	6.1709 ± 0.0002 Å
b	10.0287 ± 0.0003 Å
c	29.5929 ± 0.0007 Å
α	90°
β	94.779 ± 0.001°
γ	90°
Cell volume	1825.02 ± 0.09 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0767
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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