Crystal and molecular structure of 3-phenyl-4-(p-chlorobenzlyamino)-4,5-dihydro-1-H-1,2,4-triazol-5-on

YILMAZ V. T., Agar E., Guven K., Kahveci B., ŞAŞMAZ S.

CRYSTAL RESEARCH AND TECHNOLOGY, vol.39, no.9, pp.811-814, 2004 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 39 Issue: 9
  • Publication Date: 2004
  • Doi Number: 10.1002/crat.200310258
  • Journal Name: CRYSTAL RESEARCH AND TECHNOLOGY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.811-814
  • Keywords: 1,2,4-triazole, crystal structure
  • Ondokuz Mayıs University Affiliated: No

Abstract

The structure of the title compound, C15H13N4OCl was determined by single crystal X-ray diffraction technique. The structure consists of a p-chlorobenzylamino moiety and triazol and phenyl rings. The title compound crystallizes in the monoclinic space group P2(1)/c with a = 14.368(3), b = 6.255(3), c = 17.631(3) Angstrom, beta = 113.24(3)degrees, Z = 4, V = 1455.8(8) Angstrom(3) and D-x = 1.372 gcm(-3). The structure was solved by direct methods and refined by full-matrix least-squares method (R=0.0477). The dihedral angle between the triazole moiety and the phenyl ring is 28.8(3)degrees. The molecular packing is stabilized by N-(HN)-N-... and N-(HO)-O-... types of inter molecular hydrogen bonds.