Crystallography Open Database

Information card for entry 2019619

2019618 << 2019619 >> 2019620

Preview

Structure parameters

Chemical name	(<i>Z</i>)-<i>N</i>-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide
Formula	C11 H13 N3 O2 S2
Calculated formula	C11 H13 N3 O2 S2
SMILES	S(=O)(=O)(/N=C1\SC(=NN1)CC)c1ccc(cc1)C
Title of publication	Distinguishing tautomerism in the crystal structure of (<i>Z</i>)-<i>N</i>-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide using DFT-D calculations and ^13^C solid-state NMR
Authors of publication	Li, Xiaozhou; Bond, Andrew D.; Johansson, Kristoffer E.; Van de Streek, Jacco
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	8
a	8.53937 ± 0.00013 Å
b	15.0206 ± 0.0002 Å
c	21.396 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2744.39 ± 0.07 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.033
Goodness-of-fit parameter for all reflections	1.53
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181866 (current)	2016-04-06	hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96.	2019619.cif 2019619.hkl
180864	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96.	2019619.cif 2019619.hkl
176760	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.	2019619.cif 2019619.hkl
120607	2014-07-20	cif/ hkl/ Adding structures of 2019619 via cif-deposit CGI script.	2019619.cif 2019619.hkl