Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry


Structural Elucidation, Characterization, Crystal Structure and Hirshfeld Surface Analysis of 1-(2,4,5-trimethoxy-phenyl)-2-nitropropene

Author(s): Suvarna Shenvi, Chandrasekara Reddy G, Naveen S, Lokanath NK, Ananda Kumar CS

The title compound was prepared from β-asarone (2, 4, 5-trimethoxy-(Z)-1-propenylbenzene) (1) on nitration with AgNO2/I2 and characterized using Infra-red (IR), Proton Nuclear Magnetic Resonance (1H-NMR), 1D NOESY, Carbon-13 Nuclear Magnetic Resonance (13C-NMR), Gas Chromatography/Mass Spectrometry (GC/MS) spectra and finally the structure was confirmed by X-ray Diffraction (XRD) studies. The compound crystallizes in the monoclinic space group P21 with the C=C olefinic double bond in both the molecules adopting an E conformation. The structure exhibits both inter and intramolecular hydrogen bonds of the type C-H...O and contributes to the crystal packing. Further, the Hirshfeld surface analysis reveals the nature of intermolecular contacts; the fingerprint plot provides the information about the percentage contribution from the intermolecular contacts to the surface.