Synthesis and Spectral Characterization of Chalcone dervived from 6-Acetyl-2H-1,4-benzoxazin-(4H)-3-one: Single-crystal XRD, Hirshfeld Surface Analysis and DFT Calculations

Abstract

Compound (E)- 6-(3-(p-tolyl)acryloyl)- 2H-benzo[b][1,4]oxazin-3(4H)- one [6TABO] with molecular formula C18H15NO3 was synthesized utilizing Claisen-Schmidt condensation technique. FT-IR and 1H NMR spectra were recorded to recognize the different utilitarian gatherings present in the compound and affirm the synthetic construction. The UV-Visible range study uncovers that the visible is straightforward in the whole apparent locale and the retention is seen at 325.40 nm. Single-crystal XRD concentrates on show that the compound takes shape in the monoclinic framework with a space bunch P 1 21/c 1. The corresponding lattice parameters of the crystal are a = 13.0723 (7) Å, b = 7.1789 (4) Å, c = 16.1812 (9) Å, α=900, β = 109.148 (2)0, γ = 900.