吡啶甲酸乙胺中的氢键模式

K. Balasubramani, P. Muthiah
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引用次数: 6

摘要

以乙胺嘧啶[2,4-二氨基-5-(对氯苯基)-6-乙基嘧啶]与吡啶酸[C12H14ClN4, C6H4NO2]在甲醇中反应制备了标题化合物。它在单斜P21/c空间群中结晶。单位胞参数为a = 9.5731(2) b = 8.7449(2) c = 21.8582(5) a, β = 99.9590(10)°。对于8517个测量反射,最终r值为0.0662。不对称单元包含一个乙胺嘧啶阳离子和一个吡啶酸盐阴离子。质子化的N1原子通过N-H - O氢键与其中一个氧原子成键。羧基氧原子除碱基对外,还桥接两侧的2-氨基和4-氨基,形成四重氢键DADA阵列(氢键中D =供体,a =受体)。C-H…O、C-H…N和芳香族的相互作用进一步稳定了晶体结构。
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Hydrogen-bonding Patterns in Pyrimethaminium Picolinate
The title compound was prepared by reacting pyrimethamine [2,4-diamino-5-(p-chlorophenyl)-6-ethyl pyrimidine] and picolinic acid, [C12H14ClN4, C6H4NO2] in methanol. It crystallizes in the monoclinic P21/c space group. The unit-cell parameters are a = 9.5731(2) b = 8.7449(2) c = 21.8582(5)A, β = 99.9590(10)°. The final R-value is 0.0662 for 8517 measured reflections. The asymmetric unit contains a pyrimethamine cation and a picolinate anion. The protonated N1 atom is hydrogen bonded to one of the oxygen atoms via a N-H…O hydrogen bond. The carboxyl oxygen atom bridges the 2-amino group and the 4-amino group on either side in addition to the base pairing to form a DADA array (D = donor & A = acceptor in hydrogen bonding) of quadruple hydrogen bonding. The crystal structure is further stabilized by C-H…O, C-H…N and aromatic stacking interactions.
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