D. Achutha, K. Kumara, Naveen Shivalingegowda
Aug 1, 2017
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Chemical Data Collections
Abstract
Abstract The compound, ethyl 5-(4-chlorophenyl)-3-methyl-1-phenyl-1 H -pyrazole-4-carboxylate was synthesized by the reaction of ethyl 2-(4-chlorobenzylidene)-3-oxobutanoate and phenylhydrazine hydrochloride. The synthesized compound was characterized by 1 H NMR and mass spectral analysis and finally the structure was confirmed by single crystal X-ray diffraction studies. The compound C 19 H 17 ClN 2 O 2 crystallizes in the triclinic crystal system, in ρ 1 ¯ space group. The structure exhibits intramolecular hydrogen bonds of the type C H...O and contributes to the structural stability. The molecular structure is also stabilized by the π … π interactions. The antimicrobial activities of the compound have been studied for their pharmacological importance. Further, the Hirshfeld surface analysis reveals the nature of molecular interactions; the fingerprint plot provides information about the percentage contribution from each individual molecular contact to the surface.