The Structure of the 1-Thyminylacetic Acid and Tyramine (1:1) Complex

Article abstract of DOI:10.1107/S056774088000800X

The crystal structure of a 1:1 complex of 1-thyminylacetic acid and tyramine was determined by X-ray diffraction.The complex, C7H7N2O4^-*C8H12NO⁺*H2O, crystallizes with an equal number of water molecules in the monoclinic space group C2/c, with a = 24.392(4), b = 5.098(1), c = 27.046(5) Angstroem, β = 99.79(1) deg and Z = 8.The stucture was solved by a direct method and refined by a block-diagonal least-squares procedure to R = 0.070.Because of the acid-base hydrogen bonding of the carboxyl group of the 1-thyminylacetic acid to the amino group of the tyramine, a tetrameric complex unit is formed around a center of symmetry.There are no direct interactions between the pyrimidine and phenol rings, but base-pairing hydrogen bonds between two thymine rings related by a center of symmetry have been found .The molecules of water of crystallization and the hydroxyl group also stabilize the molecular packing by hydrogen-bond formation.