Crystallography Open Database

Information card for entry 7218151

Preview

Coordinates	7218151.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-ethylpyridine-4-carbothioamide
Formula	C8 H10 N2 S
Calculated formula	C8 H10 N2 S
Title of publication	Charge Density Distribution and Electrostatic Interactions of Ethionamide: An Inhibitor of enoyl acyl carrier protein reductase (inhA) enzyme of Mycobacterium tuberculosis
Authors of publication	Gnanasekaran, Rajalakshmi; Pavan, Mysore Srinivas; Kumaradhas, Poomani
Journal of publication	RSC Adv.
Year of publication	2014
a	7.1626 ± 0.0002 Å
b	14.9639 ± 0.0003 Å
c	7.9231 ± 0.0002 Å
α	90°
β	109.394 ± 0.003°
γ	90°
Cell volume	801.02 ± 0.04 Å³
Cell temperature	104.8 ± 0.4 K
Ambient diffraction temperature	104.8 ± 0.4 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0191
Residual factor for significantly intense reflections	0.0179
Weighted residual factors for all reflections included in the refinement	0.042
Goodness-of-fit parameter for all reflections included in the refinement	1.1847
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192341 (current)	2017-02-20	cif/7/21/81/ (antanas@kurmis) Marking atom 'DUM0' as a dummy atom in entry 7218151.	7218151.cif
192336	2017-02-20	cif/7/ (antanas@kurmis) Adding the _atom_site_type_symbol data item in entries 7102180, 7107904, 7107905, 7150405, 7218151.	7218151.cif
180512	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81.	7218151.cif
123967	2014-09-18	cif/ Adding structures of 7218151 via cif-deposit CGI script.	7218151.cif