Crystal Research and Technology
Cryst. Res. Technol. 35 (2000) 239 - Abstract -

D. Kumaran, M. N. Ponnuswamy, G. Jayanthi*, V. T. Ramakrishnan*, K. Panneerselvam**, M. Soriano-Garcia**

Department of Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai India
*Department of Organic Chemistry, University of Madras, Guindy Campus, Chennai, India
**Instituto de Quimica, Circuito Exterior, Cuidad Universitaria, Delegacion Coyoacan, Mexico

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

The title compound (C15H12N3OSCl) crystallizes in the monoclinic space group P21/n with a = 11.211(3), b = 8.106(2), c = 17.494(4) Å, beta = 104.49(2)º, V = 1539.2(7) Å3, Z = 4, Dcal = 1.371 Mg/m3 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)º with it. The structure is stabilized by N-H...S type of hydrogen bonds in addition to van der Waals forces.

Keywords: crystal, triazole, chlorophenyl, methoxyphenyl, hydrogen bond


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