Crystallography Open Database

Information card for entry 2104858

Preview

Coordinates	2104858.cif
Original IUCr paper	HTML

Structure parameters

Formula	C11 H13 N3 O2 S2
Calculated formula	C11 N3 O2 S2
SMILES	CCc1nnc(s1)NS(c1ccc(cc1)C)(=O)=O
Title of publication	Structure of <i>N</i>-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide by combined X-ray powder diffraction, ^13^C solid-state NMR and molecular modelling
Authors of publication	Hangan, Adriana; Borodi, Gheorghe; Filip, Xenia; Tripon, Carmen; Morari, Cristian; Oprean, Luminita; Filip, Claudiu
Journal of publication	Acta Crystallographica Section B
Year of publication	2010
Journal volume	66
Journal issue	6
Pages of publication	615 - 621
a	8.5364 ± 0.0002 Å
b	15.0148 ± 0.0003 Å
c	21.3846 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2740.91 ± 0.09 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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
Goodness-of-fit parameter for all reflections	2.19
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (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 2/10.	2104858.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2104858.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104858.cif
5911	2011-01-07	../uploads/cif-deposit/cod/cif Adding structures of 2104851, 2104852, 2104853, 2104854, 2104855, 2104856, 2104857, 2104858, 2104859 via cif-deposit CGI script.	2104858.cif