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首页> 外文期刊>Crystal growth & design >Is the fenamate group a polymorphophore? contrasting the crystal energy landscapes of fenamic and tolfenamic acids
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Is the fenamate group a polymorphophore? contrasting the crystal energy landscapes of fenamic and tolfenamic acids

机译：苦味素是多态性吗？对比芬那酸和甲苯酚酸的晶体能态

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摘要

The concept of a polymorphophore was investigated by contrasting the crystal energy landscapes of monomorphic fenamic acid (2-(phenylamino)-benzoic acid, FA) and one of its highly polymorphic derivatives, tolfenamic acid (2-[(3-chloro-2-methylphenyl)amino]-benzoic acid, TA). The crystal energy landscapes of both molecules show that the benzoic acid R2 ~2(8) dimer motif is found in all low energy crystal structures, but conformational flexibility of the phenyl rings leads to a wide range of crystal structures with different packings of this dimer. Many of the observed fenamate crystal structures can overlay a significant proportion of the coordination environment with other observed or calculated structures, but the substituents of the phenyl group affect the ordering of the related low energy crystal structures. The crystal energy landscape of tolfenamic acid has several crystal structures, including the observed polymorphs, tightly clustered around the global minimum, whereas the corresponding cluster contains only the observed and a closely related structure for fenamic acid. Hence, the fenamate fragment is potentially permissive of a large number of structures because of the conformational flexibility, but the substituents determine whether a specific fenamate will be polymorphic. Thus, a polymorphophore promotes but does not guarantee polymorphism.
机译：通过对比单晶性苯甲酸（2-（苯基氨基）-苯甲酸，FA）及其一种高度多晶型衍生物甲苯磺酸（2-[（3-氯-2-甲基苯基）氨基]-苯甲酸，TA）。两种分子的晶体能图表明，在所有低能晶体结构中均发现了苯甲酸R2〜2（8）二聚体基序，但苯环的构象柔韧性导致具有不同堆积结构的广泛晶体结构。许多观察到的甲酸盐晶体结构可以与其他观察到或计算出的结构覆盖很大比例的配位环境，但是苯基的取代基会影响相关的低能晶体结构的有序性。甲苯磺酸的晶体能图具有几个晶体结构，包括观察到的多晶型物，紧密地聚集在全局最小值附近，而相应的簇仅包含观察到的和紧密相关的芬那酸结构。因此，由于构象柔韧性，该fenate片段可能允许大量结构，但是取代基决定了特定的fenate是否为多态性。因此，多态性促进但不保证多态性。

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