Natarajan Sampath, Mathews Rita
Department of Advanced Technology Fusion, Konkuk University, 1 Hwayang-dong, Gwangjin-gu, Seoul 143 701, Republic of Korea.
Acta Crystallogr Sect E Struct Rep Online. 2011 Sep 1;67(Pt 9):o2357-8. doi: 10.1107/S1600536811032570. Epub 2011 Aug 17.
The title compound, C(12)H(14)ClN(4) (+)·C(9)H(8)NO(3) (-), is a salt with a 1:1 ratio of cation and anion components inter-acting with each other forming an R(2) (2)(8) ring motif. The crystal structure is stabilized by hydrogen bonds (N-H⋯O) involving two different eight-membered rings. One of them is formed between the pyrimidine ring (donor) and the carboxylate group (acceptor) from the benzoate, whereas the other ring is formed by N-H⋯O interactions, which help to form a dimer between two symmetry-related salts in the unit cell. In addition, an intramolecular C-H⋯N and intermolecular C-H⋯Cl interactions help to control the molecules in the unit-cell packing.
标题化合物C(12)H(14)ClN(4) (+)·C(9)H(8)NO(3) (-)是一种盐,阳离子和阴离子组分的比例为1:1,它们相互作用形成R(2) (2)(8)环 motif。晶体结构通过涉及两个不同八元环的氢键(N-H⋯O)得以稳定。其中一个环在嘧啶环(供体)和苯甲酸酯的羧基(受体)之间形成,而另一个环由N-H⋯O相互作用形成,这有助于在晶胞中两个对称相关的盐之间形成二聚体。此外,分子内的C-H⋯N和分子间的C-H⋯Cl相互作用有助于控制晶胞堆积中的分子。