Crystal Structures And Analysis Of 1,2,4 Triazole And Pyrazole Compounds
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Date
2011-06
Authors
Goh, Jia Hao
Journal Title
Journal ISSN
Volume Title
Publisher
Universiti Sains Malaysia
Abstract
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 P2 / c , five in the triclinic space group 1 P1 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.
Description
Keywords
Crystal structures and analysis of 1,2,4 triazole , and pyrazole compounds