CRYSTAL STRUCTURES AND ANALYSIS OF 1,2,4-TRIAZOLE AND PYRAZOLE COMPOUNDS

Presenter	:	GOH JIA HAO
E-mail	:	-
Date	:	11 / 11 / 2010
Time	:	3.00 PM
Venue	:	PHYSICS CONFERENCE ROOM, LEVEL 3, SCHOOL OF PHYSICS
Sypnosis	:	The purpose of this research is to study the crystal structures of some biologically and pharmacologically important 1,2,4-triazole and pyrazole compounds by single crystal X-ray crystallography method. A series of nine compounds of 1,2,4-triazole derivatives and a series of six compounds of pyrazole derivatives were synthesized and crystallized to obtain single crystals. The data was collected using either Bruker SMART APEXII or Bruker APEXII DUO CCD area-detector diffractometers. The structures were solved by direct methods and refined by least-squares method. The geometrical parameters as well as crystal packing were obtained and finally simple comparisons were undertaken for some closely related structures. Results showed that eight of the compounds crystallized in the monoclinic space group , five in the triclinic space group and the remaining two in the monoclinic space group . The geometrical parameters observed are within normal ranges and consistent to those observed in related structures. No intermolecular hydrogen bond is observed for two compounds whereas the remaining compounds form hydrogen-bonded crystal structures. Weak intermolecular interactions are also observed in some of these compounds. For comparison, although some closely related structures crystallized in different space groups, they are having closely similar molecular geometries and fit fairly well with each other.

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