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

摘要

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, H-1 and C-13 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) angstrom, alpha = 103.6665(9)degrees beta= 91.4910(13)degrees gamma = 84.1433(12)degrees, V = 1065.93(4)angstrom(3) 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. (C) 2017 Elsevier B.V. All rights reserved.