Synthesis, molecular and solid state structure of 5-(5-nitro furan-2-ylmethylen), 3-N-(2-methoxy phenyl), 2-N′-(2-methoxyphenyl) imino thiazolidin-4-one: X-ray powder diffraction and DFT studies

Abstract

The 5-(5-nitro furan-2-ylmethylen), 3-N-(2-methoxy phenyl), 2-N′-(2-methoxyphenyl) imino thiazolidin-4-one compound has been synthesized and fully characterized by FT-IR, 1H and 13C NMR spectroscopy. The crystal structure of the title compound was investigated by X-ray powder diffraction (XRPD). The obtained structure is triclinic, space group P-1, with a = 11.4746(3), b = 10.9106(2), c = 8.8083(2) Å, α = 103.6665(9)°β = 91.4910(13)° γ = 84.1433(12)°, V = 1065.93(4)Å3 and Z = 2. The XRPD structural investigation has been completed by a theoretical analysis performed using the density functional theory (DFT) via a B3LYP functional at 6-311G(d,p) basis set. To highlight and establish the contribution of the different intermolecular interactions, Hirshfeld surface analysis and fingerprint plots were performed. The solid state molecular structure and packing are discussed.