Synthesis and Crystal Structure of the Hydrogen Bromide Salt of 1,4,7,10-Tetrakis(2-((4-methoxy)phenoxy) ethyl)-1,4,7,10-tetraazacyclododecane

Abstract

A novel molecule tetra-N-alkylation of cyclen (1,4,7,10-tetraazacyclododecane), 1,4,7,10-tetrakis(2-((4-methoxy)phenoxy)ethyl)-1,4,7,10-tetraazacyclododecane 1 , was synthesized and structurally characterized by the single-crystal X-ray diffraction. The crystals were obtained from ethanol by slow evapora-tion at room temperature and the four hydroquinone groups of the benzene ring formed a π-electron-rich cavity by C-H···Br stacking interaction. The crystal belongs to the orthorhombic system, space group Pbcn with a = 17.3174(15), b = 12.9891(11), c = 19.3379(17) Å, α = β = γ = 90°, V = 4349.8(7) Å 3 , Z = 4, Dc = 1.304 g/cm 3 , C 44 H 61 BrN 4 O 8 , Mr = 853.88, F(000) = 1808, μ = 1.001 mm −1 , CuKa radiation ( λ = 0.71073), R = 0.0434 and wR = 0.1091 for 5200 observed reflections with I > 2 σ ( I ).