Structural elucidation and Hirshfeld surface analysis of a novel pyrazole derivative: 3-(Benzod1,3dioxol-5-yl)-1-(3-chlorophenyl)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazole

Naveen, S. and Karthik Kumara and Dileep Kumar, A. and Ajay Kumar, K. and Lokanath, N. K. (2018) Structural elucidation and Hirshfeld surface analysis of a novel pyrazole derivative: 3-(Benzod1,3dioxol-5-yl)-1-(3-chlorophenyl)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazole. Chemical Data Collections, 15-16. 89 - 96.

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The title compound 3-(benzod1,3dioxol-5-yl)-1-(3-chlorophenyl)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazole was synthesized by the reaction of (E)-1-(benzod1,3dioxol-5-yl)-3-(2,4-dichlorophenyl)prop‑2-en-1-one and (3-chlorophenyl)hydrazine hydrochloride. The synthesized compound was characterized by 1H NMR, 13C NMR and mass spectral analysis and finally the structure was confirmed by single crystal X-ray diffraction studies. The compound crystallizes in the triclinic crystal system with the space group P−1. The pyrazole ring in the chiral racemate adopts an envelope conformation with the compound possessing a chiral center at C3 with R conformation. The molecular structure involves C—H⋯π and Cg⋯Cg interactions. Also, the crystal structure is stabilized by both inter and intra-molecular hydrogen bonds of the type C—H…Cl and C—H…N respectively which can account for the stability of the molecule. Further, Hirshfeld surface analysis employing 3D molecular surface contours and 2D fingerprint plots have been used to analyze intermolecular interactions present in the solid state of the crystal.

Item Type: Article
Uncontrolled Keywords: Pyrazoles, X-ray diffraction, Intermolecular Interactions, Hirshfeld surface, Electrostatic potential
Subjects: D Physical Science > Physics
Divisions: Department of > Physics
Depositing User: manjula User
Date Deposited: 25 Jul 2019 05:35
Last Modified: 25 Jul 2019 05:35

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