Crystallography Open Database

Information card for entry 2019220

2019219 << 2019220 >> 2019221

Preview

Coordinates	2019220.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-Oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile
Formula	C14 H14 N4 O2 S
Calculated formula	C14 H14 N4 O2 S
SMILES	N#CCC(=O)N1CCC(CC1)c1onc(n1)c1cccs1
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	6.834 ± 0.002 Å
b	16.923 ± 0.003 Å
c	12.531 ± 0.002 Å
α	90°
β	104.882 ± 0.005°
γ	90°
Cell volume	1400.6 ± 0.5 Å³
Cell temperature	99.8 K
Ambient diffraction temperature	99.8 K
Number of distinct elements	5
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	0.0326
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.175
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.	2019220.cif
91124	2013-12-09	cif/ Adding structures of 2019220, 2019221, 2019222 via cif-deposit CGI script.	2019220.cif