Synthesis and Crystal Structure of Benzofuran Derivative

Abstract

The single crystal of 5-nitro-3-N-(succinimidyl)-2-benzofuran acid ethyl ester (3) was obtained by recrystallization from petroleum ether-ethyl acetate (2:1 v/v) solution. Its structure was confirmed by EI-MS, ¹H NMR, ¹³C NMR and single crystal X-ray diffraction analysis. It crystallized in the triclinic system, space group P-1 with unit cell parameters: a = 9.268(13) Å, b = 11.671(15) Å, c = 15.414(2) Å, a = 75.185 (5)º, b = 72.683 (5)º, g = 71.301 (5)º. V = 1483.8 (3) Å3, Z = 4, Mr = 332.27, Dc = 1.487 g/cm³, μ = 0.120 mm^-1, F (000) = 688.0, R = 0.0414, wR = 0.1108 for 5148 reflections with I > 2s(I). The crystal is stabilized by hydrogen bondings and C-H…p interactions and forming a 2D supramolecular layer structure.