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首页> 外文期刊>Crystal growth & design >Multicomponent Crystal Forms of a Biologically Active Hydrazone with Some Dicarboxylic Acids: Salts or Cocrystals?
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Multicomponent Crystal Forms of a Biologically Active Hydrazone with Some Dicarboxylic Acids: Salts or Cocrystals?

机译：具有一些二羧酸的生物活性腙的多组分晶体形式：盐或酸盐？

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摘要

A multifunctional, biologically active hydrazone compound (BZH) has been cocrystallized with four aliphatic dicarboxylic acids of different carbon linkage. Multiple hydrogen-bond donor and acceptor sites on both the ligand and the coformers enlarge the spectrum of possible aggregation modes and facilitate the formation of different stoichiometric variations. The screening for multicomponent molecular complexes was performed applying both crystallization from solution and mechanochemical neat grinding (NG) and liquid-assisted grinding (LAG) techniques. The outcomes were identified and characterized by powder X-ray diffraction as well as thermogravimetric/differential scanning calorimetry (TG/DSC) analyses. Single-crystal X-ray analysis, supported by dispersion-corrected density functional theory (DFT) relative lattice energy calculations and CSD searches, has been performed to study the chemical nature (cocrystals vs salts) of new forms as well as synthon preferences in the resulting solids. The study reveals that the crystals are based on neutral or ionic carboxyl-pyridyl and carboxyl-amide heterosynthons. The same products were obtained under all tested experimental conditions: salts for malonic and succinic acids and a cocrystal for the larger glutaric acid. For the asymmetric mesaconic acid, two concomitant crystal forms, a 1:1 cocrystal and a 2:3 disordered solid form, were found after solution crystallization. A methanol solvate of the 1:1 cocrystal was also obtained. The LAG and NG techniques resulted in nonsolvated forms of the 1:1 and 2:3 cocrystals, respectively. The correlations between the protonation state of the components, intermolecular interactions, crystal packing features, and thermal stability of the resulting solids are discussed.
机译：多功能的生物活性腙化合物（BZH）已通过四种不同碳键的四种脂族二羧酸进行CoCry。双配体和COFormers上的多个氢键供体和受体位点扩大了可能的聚集模式的光谱，并促进形成不同化学计量变化。进行多组分分子复合物的筛选，施用来自溶液和机械化学纯磨（Ng）和液体辅助研磨（滞后）技术的结晶。通过粉末X射线衍射和热重/差分扫描量热法（TG / DSC）分析来鉴定并表征结果。通过分散校正的密度泛函理论（DFT）相对格子能量计算和CSD搜索支持的单晶X射线分析已经进行了研究新形式的化学性质（Cocrystals VS Salts）以及综合偏好得到固体。该研究表明，晶体基于中性或离子羧基 - 吡啶基和羧基 - 酰胺异质酸酯。在所有测试的实验条件下获得相同的产物：盐酸盐和琥珀酸的盐和较大的戊二酸的COCrystal。对于不对称的乳酸，在溶液结晶后，发现了两种伴随的晶体形式，1：1个COCrystal和2：3无序的固体形式。还获得了1：1个环的甲醇溶剂化物。滞后和NG技术分别导致1：1和2：3个钴的非溶剂化形式。讨论了组分的质子化状态，分子间相互作用，晶体包装特征和所得固体的热稳定性之间的相关性。

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  • 来源
    《Crystal growth & design》 |2019年第5期|共16页
  • 作者

    Mazur Liliana; Materek Ilona; Bond Andrew D.; Jones William;

  • 作者单位

    Marie Curie Sklodowska Univ Fac Chem Maria Curie Sklodowska Sq 2 PL-20031 Lublin Poland;

    Marie Curie Sklodowska Univ Fac Chem Maria Curie Sklodowska Sq 2 PL-20031 Lublin Poland;

    Univ Cambridge Dept Chem Lensfield Rd Cambridge CB2 1EW England;

    Univ Cambridge Dept Chem Lensfield Rd Cambridge CB2 1EW England;

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  • 正文语种 eng
  • 中图分类 晶体学;
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