Crystallography Open Database

Information card for entry 2019215

2019214 << 2019215 >> 2019216

Preview

Coordinates	2019215.cif
Original IUCr paper	HTML

Structure parameters

Common name	<i>N</i>-(6-Methylpyridin-2-yl)mesitylenesulfonamide
Chemical name	2-Methyl-6-{[(2,4,6-trimethylbenzene)sulfonyl]azanidyl}pyridin-1-ium
Formula	C15 H18 N2 O2 S
Calculated formula	C15 H18 N2 O2 S
SMILES	S(=O)(=O)(N=c1[nH]c(ccc1)C)c1c(cc(cc1C)C)C
Title of publication	A new polymorph of <i>N</i>-(6-methylpyridin-2-yl)mesitylenesulfonamide
Authors of publication	Pan, Fangfang; Englert, Ulli
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	1217 - 1220
a	7.9753 ± 0.0011 Å
b	8.1446 ± 0.0011 Å
c	11.7776 ± 0.0016 Å
α	86.829 ± 0.003°
β	81.6 ± 0.003°
γ	67.124 ± 0.003°
Cell volume	697.29 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	2019215.cif
91120	2013-12-09	cif/ Adding structures of 2019215 via cif-deposit CGI script.	2019215.cif