Supramolecular architectures in cytosinium 6-chloronicotinate monohydrate and 5-bromo-6-methylisocytosinium hydrogen sulfate.
Acta crystallographica. Section C, Structural chemistry(2018)
摘要
Aminopyrimidine derivatives are biologically important as they are components of nucleic acids and drugs. The crystals of two new salts, namely cytosinium 6-chloronicotinate monohydrate, CHNO·CHClNO·HO, (I), and 5-bromo-6-methylisocytosinium hydrogen sulfate (or 2-amino-5-bromo-4-oxo-6-methylpyrimidinium hydrogen sulfate), CHBrNO·HSO, (II), have been prepared and characterized by single-crystal X-ray diffraction. The pyrimidine ring of both compounds is protonated at the imine N atom. In hydrated salt (I), the primary R(8) ring motif (supramolecular heterosynthon) is formed via a pair of N-H...O(carboxylate) hydrogen bonds. The cations, anions and water molecule are hydrogen bonded through N-H...O, N-H...N, O-H...O and C-H...O hydrogen bonds, forming R(8), R(7) and R(21) motifs, leading to a hydrogen-bonded supramolecular sheet structure. The supramolecular double sheet structure is formed via water-carboxylate O-H...O hydrogen bonds and π-π interactions between the anions and the cations. In salt (II), the hydrogen sulfate ions are linked via O-H...O hydrogen bonds to generate zigzag chains. The aminopyrimidinium cations are embedded between these zigzag chains. Each hydrogen sulfate ion bridges two cations via pairs of N-H...O hydrogen bonds and vice versa, generating two R(8) ring motifs (supramolecular heterosynthon). The cations also interact with one another via halogen-halogen (Br...Br) and halogen-oxygen (Br...O) interactions.
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关键词
crystal structure,cytosine,halogen bonds,heterosynthon,hydrogen bonds,isocytosine,salts,supramolecular sheet structure,zigzag chain
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