Abstract
Crystal structure analysis of a pyrazole carboxylic acid derivative, 5-(trifluoromethyl)-1-phenyl-1H-pyrazole-4-carboxylic acid (1) has been carried out from laboratory powder X-ray diffraction data. The crystal packing in the pyrazole carboxylic acid derivative exhibits an interplay of strong O–H…O, C–H…N and C–H…F hydrogen bonds to generate a three-dimensional molecular packing via the formation ofR22(8) andR22(9) rings. Molecular electrostatic potential calculations indicated that carbonyl oxygen, pyrazole nitrogen and fluorine atoms to be the strongest acceptors. The relative contribution of different interactions to the Hirshfeld surface of pyrazole carboxylic acid and a few related structures retrieved from CSD indicates that H…H, N…H and O…H interactions can account for almost 70% of the Hirsfeld surface area in these compounds.
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