Synthesis, nuclear magnetic resonance, and X-ray investigations of 1,10-diazacyclooctadeca-2,9-dione

Article abstract of DOI:10.1007/BF01161064

The structure of the title compound has been investigated in the solid state and in solution by X-ray and NMR methods, respectively.The crystals are triclinic, space group P<*>1, with cell dimensions: a = 9.616(5), b = 9.923(9), c = 10.21(1) Angstroem, α = 118.42(4) deg, β = 96.10(5) deg, γ = 94.77(5) deg.The structure was solved by direct methods, and refined against 3051 unique reflections by a full-matrix, least-squares procedure, giving R = 0.049.A twofold symmetry element in the molecule, found from 1H-NMR investigations, has been established by X-ray investigations to be an approximate twofold symmetry axis, bisecting the C(5)-C(6) and C(14)-C(15) bonds.