Crystallography Open Database

Information card for entry 2019221

2019220 << 2019221 >> 2019222

Preview

Coordinates	2019221.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4,4,4-Trifluoro-1-{4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butanone
Formula	C19 H19 F3 N4 O3 S
Calculated formula	C19 H19 F3 N4 O3 S
SMILES	COc1ccc2c(c1)sc(n2)c1noc(n1)C1CCN(CC1)C(=O)CCC(F)(F)F
Title of publication	Structural and docking studies of potent ethionamide boosters
Authors of publication	Tatum, Natalie J.; Villemagne, Baptiste; Willand, Nicolas; Deprez, Benoit; Liebeschuetz, John W.; Baulard, Alain R.; Pohl, Ehmke
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	1243 - 1250
a	4.828 ± 0.0001 Å
b	16.1865 ± 0.0005 Å
c	24.3327 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1901.56 ± 0.09 Å³
Cell temperature	99.93 K
Ambient diffraction temperature	99.93 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	1.54188 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019221.cif
91124	2013-12-09	cif/ Adding structures of 2019220, 2019221, 2019222 via cif-deposit CGI script.	2019221.cif