Synthesis and Crystal Structure of Benzofuran Derivative

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. H-1 NMR, C-13 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) angstrom, b = 11.671(15) angstrom, c = 15.414(2) angstrom, alpha = 75.185 (5)degrees, beta = 72.683 (5)degrees, gamma = 71.301 (5)degrees. V = 1483.8 (3) angstrom(3), z = 4, Mr = 332.27, Dc = 1.487 g/cm(3), mu = 0.120 mm(-1), F (000) = 688.0, R = 0.0414, wR = 0.1108 for 5148 reflections with I > 2 sigma (I). The crystal is stabilized by hydrogen bondings and C-H center dot center dot center dot pi interactions and forming a 2D supramolecular layer structure.