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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Synthon preference in a hydrated β-resorcylic acid structure and its cocrystal with thymine
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Synthon preference in a hydrated β-resorcylic acid structure and its cocrystal with thymine

机译：水合β-间苯二酸结构中的合成子偏好性及其与胸腺嘧啶的共晶

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摘要

Multicomponent crystals or cocrystals play a significant role in crystal engineering, the main objective of which is to understand the role of intermolecular interactions and to utilize such understanding in the design of novel crystal structures. Molecules possessing carboxylic acid and amide functional groups are good candidates for forming cocrystals. β-Resorcylic acid monohydrate, C7H6O4·H2O, (I), crystallizes in the triclinic space group P with one β-resorcylic acid molecule and one water molecule in the asymmetric unit. The cocrystal thymine–β-resorcylic acid–water (1/1/1), C5H6N2O2·C7H6O4·H2O, (II), crystallizes in the orthorhombic space group Pca21, with one molecule each of thymine, β-resorcylic acid and water in the asymmetric unit. All available donor and acceptor atoms in (I) and (II) are utilized for hydrogen bonding. The acid and amide functional groups are well known for the formation of self-complementary acid–acid and amide–amide homosynthons. In (I), an acid–acid homosynthon is observed, while in (II), an amide–acid heterosynthon is present. In (I), the β-resorcylic acid molecule exhibits the expected intramolecular S(6) motif between the hydroxy and carbonyl O atoms, and an intermolecular R22(8) dimer motif between the carboxylic acid groups; only the former motif is observed in (II). The water solvent molecule in (I) propagates the discrete dimers into two-dimensional hydrogen-bonded sheets. In (II), thymine and β-resorcylic acid molecules do not form self-complementary amide–amide and acid–acid homosynthons; instead, a thymine–β-resorcylic acid heterosynthon is observed. With the help of the water molecule, this heterosynthon is aggregated into a three-dimensional hydrogen-bonded network. The absence of thymine base pairing in (II) might be linked to the availability of additional functional groups and the preference of the donor and acceptor hydrogen-bond combinations.
机译：多组分晶体或共晶体在晶体工程中起着重要作用，其主要目的是了解分子间相互作用的作用并在新颖的晶体结构设计中利用这种理解。具有羧酸和酰胺官能团的分子是形成共晶体的良好候选者。 β-间苯二酸一水合物C7H6O4·H2O（I）在三斜空间群P中结晶，在一个不对称单元中有一个β-间苯二酸分子和一个水分子。胸腺嘧啶-β-间苯二酸-水（1/1/1），C5H6N2O2·C7H6O4·H2O（II）的共结晶在正交空间群Pca21中结晶，胸腺嘧啶，β-间苯二酸和水各有一个分子不对称单元。 （I）和（II）中所有可用的供体和受体原子用于氢键合。酸和酰胺官能团因形成自互补的酸-酸和酰胺-酰胺高合子而闻名。在（I）中，观察到一种酸-酸的同合成子，而在（II）中，则存在一种酰胺-酸的异合成子。在（I）中，β-间苯二酸分子在羟基和羰基O原子之间表现出预期的分子内S（6）基序，在羧酸基团之间表现出分子间的R22（8）二聚体基序;在（II）中仅观察到前一个基序。 （I）中的水溶剂分子将离散的二聚体传播成二维氢键结合的片。在（Ⅱ）中，胸腺嘧啶和β-间苯二酸分子不形成自互补的酰胺-酰胺和酸-酸同合成子。相反，观察到了胸腺嘧啶-β-间苯二酸异合子。借助水分子，该杂合子聚集成三维氢键网络。 （II）中不存在胸腺嘧啶碱基配对可能与其他官能团的可用性以及供体和受体氢键组合的偏好有关。

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