STRUCTURE OF ADENINUM CHLOROACETATE CHLOROACETIC ACID SOLVATE C5H6N5-.CLCH2COOH( CLCH2COO)

The structure adeninium; chloroacetate-chloroacetic acid solvate was s olved by direct methods and refined anisotropically to R = 0.085 for 1 978 unique observed reflections (1 greater-than-equal-to 3 sigma(I)). The title compound is orthorhombic. a = 24.138(4), b = 15.525(2), c = 7.136(1) angstrom. Pccn, Z = 8. The adenine molecule, which is protona ted at N(1), is almost planar with a dihedral angle of 0.3(2)-degrees between the imidazole and the pyrimidine rings. The chloroacetate is p artially disordered. A dimensional net of H-bonds between adenine, chl oroacetic acid and chloroacetate is formed.