Synthesis and Crystal Structure of Hydrate Adduct of 6-Benzylaminopurine and 5-Sulfosalicylic Acid [(C12H12N5)(C7H5O6S)•H2O]

The crystal structure of hydrate adduct of 6-benzylaminopurine and 5-sulfosalicylic acid [(C12H12N5)(C7H5O6S)center dot H2O] 1 is studied. It crystallizes in monoclinic system space group P2(1)/n with a = 6.2128(9) angstrom, b = 20.762(3) angstrom, c = 15.675(2) angstrom, beta = 92.040(2)degrees, V = 2,020.6(5) angstrom(3), Z = 4, R-gt(F) = 0.0494, wR(ref)(F-2) = 0.1112, and T = 173(2) K. Single-crystal X-ray diffraction analysis reveals that the asymmetric unit of 1 contains one 6-benzylaminopurine molecule and one 5-sulfosalicylic acid molecule, as well as one lattice water molecule. In 1, hydrogen bonds link the two monomers into one-dimensional double chain, two-dimensional layer network, and further a 3-D supramolecular network. Short ring-interactions with intra-chain pi-pi stacking are observed (distances between ring centroids are 3.964, 3.796 and 3.571 angstrom, and the dihedral angle between planes are 6.97 degrees, 5.55 degrees, and 5.66 degrees, respectively).