Crystal structure of 4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazole-5-thione

Citation
D. Kumaran et al., Crystal structure of 4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazole-5-thione, CRYST RES T, 35(2), 2000, pp. 239-243
Citations number
12
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CRYSTAL RESEARCH AND TECHNOLOGY
ISSN journal
02321300 → ACNP
Volume
35
Issue
2
Year of publication
2000
Pages
239 - 243
Database
ISI
SICI code
0232-1300(2000)35:2<239:CSO4>2.0.ZU;2-M
Abstract
The title compound (C-15 H-12 N3OSCl) crystallizes in the monoclinic space group P2(1)/n with a = 11.211(3), b = 8.106(2), c = 17.494(4) Angstrom, bet a = 104.49(2)degrees, V = 1539.2(7) Angstrom(3), Z = 4, D-cal = 1.371 Mg/m( 3) at T = 293 K. The structure was solved by direct methods and refined by full-matrix least-squares procedures to final R = 0.046 and wR = 0.127 usin g 2185 reflections. The triazole ring is planar. The chlorophenyl ring is a pproximately perpendicular to the triazole ring whereas methoxy phenyl ring makes an angle of 154.2(1)degrees with it. The structure is stabilized by N-H ... S type of hydrogen bonds in addition to van der Waals forces.