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首页> 外文期刊>Crystal growth & design >Design of co-crystals/salts of aminopyrimidines and carboxylic acids through recurrently occurring synthons
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Design of co-crystals/salts of aminopyrimidines and carboxylic acids through recurrently occurring synthons

机译：通过重复出现的合成子设计氨基嘧啶和羧酸的共晶体/盐

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Fourteen crystals involving various substituted organic acid molecules and 2-amino-4,6-dimethylpyrimidine (MP)/2-amino-4,6-dimethoxypyrimidine (MOP) were prepared and characterized by using single crystal X-ray diffraction. Among the 14 crystals, proton transfer from the carboxylic acid to pyrimidine base has occurred only in 5 crystals while the remaining were co-crystals. It is obvious that the R _2 ~2(8) ring motif occurs in co-crystals/salts when an acid interacts with a pyrimidine base. The present work has been focused on this aspect, confining the study to MP and MOP, where the results surely indicate that there are three main synthons, which regularly occur, linear heterotetramer (LHT), cyclic heterotetramer (CHT), and heterotrimer (HT). Among the whole lot, in both the present study and the literature, LHT is dominant as it occurs in 30 out of the existing 54 structures, while CHT and HT correspond to 9 each with the remaining structures forming newer synthons. Our results are also consistent with a recent paper in Crystal Growth and Design (2008, 8, 4031-4044), where LHT is predicted to be more stable among other synthons. Furthermore in the present study, attempts have been made to correlate the formation of salts/co-crystals using ΔpK _a for both MP and MOP molecular complexes. The failure to explain MOP using ΔpK _a also suggests that the use of Pk _a values in predicting co-crystals/salts could vary from system to system.
机译：制备了十四个包含各种取代的有机酸分子和2-氨基-4,6-二甲基嘧啶（MP）/ 2-氨基-4,6-二甲氧基嘧啶（MOP）的晶体，并通过单晶X射线衍射进行了表征。在14个晶体中，仅5个晶体发生了从羧酸到嘧啶碱的质子转移，其余为共晶体。显然，当酸与嘧啶碱基相互作用时，R _2〜2（8）环基序出现在共晶体/盐中。目前的工作集中在这方面，将研究局限于MP和MOP，结果肯定表明存在三种主要的合成子，它们是经常出现的：线性异四聚体（LHT），环状异四聚体（CHT）和异三聚体（HT） ）。在整个研究中，在本研究和文献中，LHT占主导地位，因为它在现有的54个结构中有30个发生，而CHT和HT分别对应9个，其余结构形成更新的合成子。我们的结果也与最近在《晶体生长和设计》（Crystal Growth and Design，2008，8，4031-4044）中发表的论文一致，该论文预测LHT在其他合成子中更稳定。此外，在本研究中，已尝试使用ΔpK_a对MP和MOP分子复合物关联盐/共晶体的形成。无法使用ΔpK_a来解释MOP也表明，在预测共晶体/盐时使用Pk _a值可能因系统而异。

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