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Crystal Structure of 4‐(2‐chlorophenyl)‐3‐(4‐methoxyphenyl)‐1,2,4‐triazole‐5‐thione
Author(s) -
Kumaran D.,
Ponnuswamy M.N.,
Jayanthi G.,
Ramakrishnan V.T.,
Panneerselvam K.,
SorianoGarcia M.
Publication year - 2000
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/(sici)1521-4079(200002)35:2<239::aid-crat239>3.0.co;2-9
Subject(s) - monoclinic crystal system , ring (chemistry) , triazole , crystallography , 1,2,4 triazole , hydrogen bond , crystal structure , chemistry , van der waals force , stereochemistry , molecule , medicinal chemistry , organic chemistry
The title compound (C 15 H 12 N 3 OSCl) crystallizes in the monoclinic space group P21/n with a = 11.211(3), b = 8.106(2), c = 17.494(4) Å, β = 104.49(2)°, V = 1539.2(7) Å 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 using 2185 reflections. The triazole ring is planar. The chlorophenyl ring is approximately perpendicular to the triazole ring whereas methoxy phenyl ring makes an angle of 154.2(1)° with it. The structure is stabilized by N‐H...S type of hydrogen bonds in addition to van der Waals forces.