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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Structural and energy insights on solid-state complexes with trimethoprim: a combined theoretical and experimental investigation
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Structural and energy insights on solid-state complexes with trimethoprim: a combined theoretical and experimental investigation

机译：甲氧苄啶固态配合物的结构和能量洞察力：理论和实验研究相结合

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摘要

We present here a new structure of a 1:1 salt of trimethoprim with hemifumarate, highlighted by single-crystal X-ray diffraction and computational conformational studies. This salt was formed during cocrystallization assays conducted to combine trimethoprim and other APIs whose combination exhibits interesting properties. Theoretical in vacuo investigations have been performed on the organic salt through a DFT two-dimensional conformational scan of torsion angles between the two aromatic moieties of trimethoprim. The evaluation of relative energies for hydrogen-bond interactions in the structure has also been performed. Comparison with conformational data from structures implying trimethoprim retrieved from the Cambridge Structural Database (CSD) shows good agreement with theoretical results, proving the validity of vacuum ab initio calculations in describing the energetic landscape of the molecule and thereby gain initial insight into the prediction process for possible new conformations and therefore potential new polymorphs.
机译：我们在这里介绍了一种新的含半富马酸盐的甲氧苄氨嘧啶1：1盐的结构，通过单晶X射线衍射和计算构象研究突出了该结构。该盐是在将甲氧苄啶和其他API组合在一起的共结晶分析过程中形成的，这些API的组合具有令人感兴趣的特性。通过对甲氧苄啶的两个芳族部分之间的扭转角进行DFT二维构象扫描，对有机盐进行了理论上的真空研究。还进行了结构中氢键相互作用的相对能的评估。与来自暗示从剑桥结构数据库（CSD）检索到的甲氧苄啶的结构的构象数据进行的比较表明，该方法与理论结果具有很好的一致性，证明了真空从头算的有效性在描述分子的高能态势方面并因此获得了对分子预测过程的初步认识可能的新构象，并因此潜在的新多态性。

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