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

Abstract

The crystal structure of hydrate adduct of 6-benzylaminopurine and 5-sulfosalicylic acid [(C₁₂H₁₂N₅)(C₇H₅O₆S)·H₂O] 1 is studied. It crystallizes in monoclinic system space group P2₁/n with a = 6.2128(9) Å, b = 20.762(3) Å, c = 15.675(2) Å, β = 92.040(2)°, V = 2,020.6(5) Å³, 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 π–π stacking are observed (distances between ring centroids are 3.964, 3.796 and 3.571 Å, and the dihedral angle between planes are 6.97°, 5.55°, and 5.66°, respectively).

Graphical Abstract

A novel hydrate adduct [(C₁₂H₁₂N₅)(C₇H₅O₆S)·H₂O] 1, has been synthesized and consists of 6-benzylaminopurine and 5-sulfosalicylic acid molecules with one lattice water molecule. The monomers connect with each other via intermolecular hydrogen bonds C(N, O)–H···O(N) to form double chain, further two-dimensional layer, at last 3-D supramolecular structure network, along with π–π interactions within 4 Å.