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首页> 外文期刊>Crystal growth & design >Salts and Cocrystals of Furosemide with Pyridines: Differences in pi-Stacking and Color Polymorphism
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Salts and Cocrystals of Furosemide with Pyridines: Differences in pi-Stacking and Color Polymorphism

机译：吡啶胺的盐和酸盐和酸盐：PI堆叠和颜色多态性的差异

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摘要

Furosemide (FS), a loop diuretic drug, exhibits polymorphism not only in pure entity, but also in cocrystal/salt forms. In continuation of our previous report of color cocrystals polymorphism of FS and 4,4'-bipyridine (4BPY), FS was further screened for color cocrystals by cocrystallization with other pyridines using a slow evaporative solution crystallization method. Interestingly, 2:1 molecular salt of FS and 1,2-bis(4-pyridyl)ethylene (4BPE) displayed color polymorphism in isopropanol yielding an orange (form 1I, plates) and the yellow (form 1II, blocks) crystals concomitantly. The yield of orange crystals, which appeared within 10-15 h, has always been more compared to the later formed yellow crystals, thus signifying the preference for orange crystals. The cocrystallization experiment once also yielded a yellow-colored 2:3 molecular salt (form 1III); however these crystals could not be reproduced later. Further, cocrystallization of FS and 4BPE from THF, dioxane, and their mixture produced comparatively unstable solvates, form 1IV, form 1V, and form 1VI crystals, respectively. Cocrystallization of FS with other pyridines like 1,2 bis(4-pyridyl)ethane (4BPA), 1,2 bis(4-pyridyl)propane (4BPP), 1,2 bis(2-pyridyl)ethylene (2BPE), and 1,10-phenanthroline (Phen) also gave colorless molecular salts 2, 4 and cocrystals 3 and 5 respectively. The single crystal structure analysis revealed the formation of a common sandwich motif between FS and pyridines through varying geometry p-stacking interactions in all the crystals. The significant color difference between the polymorphs could be attributed to the different levels of conjugation generated by dissimilar pi-stacking patterns between the two components. Investigation on the origin of the color difference using density functional theory calculations revealed the decrease in the highest occupied molecular orbital-lowest unoccupied molecular orbital gap for orange crystals compared to yellow crystals.
机译：呋塞米（FS）是一种环利尿药物，不仅在纯实体中表现出多态性，而且表现出聚乙烯/盐形式。在继续我们之前的Cocrystals彩色聚晶的多态性报告中，通过使用缓慢的蒸发溶液结晶法将进一步用与其它吡啶混合的Cocryal化进一步筛选FS的FS。有趣的是，2：1的FS和1,2-双（4-吡啶基）乙烯（4BPE）的分子盐在异丙醇中显示出颜色多态性，得到橙色（形式1I，板）和黄色（形式1II，嵌段）晶体。与后后形成的黄色晶体相比，橙色晶体的产率始终更加比较，因此表示橙色晶体的偏好。结晶化实验还产生黄色2：3分子盐（形式1III）;然而，这些晶体无法稍后再现。此外，来自THF，二恶烷的FS和4BPE的COCRY化分别产生相对不稳定的溶剂化物，形成1IV，形式1V和形成1℃。与其他吡啶相邻的FS，如1,2双（4-吡啶基）乙烷（4BPA），1,2双（4-吡啶基）丙烷（4BPP），1,2双（2-吡啶基）乙烯（2BPE），和1,10-菲咯啉（Phen）也分别产生无色分子盐2,4和钴晶.3和5。单晶结构分析通过在所有晶体中改变几何形状P堆叠相互作用，在FS和吡啶之间形成常见的夹心基序。多晶型物之间的显着色差可以归因于两种部件之间由不同的PI堆叠图案产生的不同级别。使用密度函数理论计算的颜色差异的来源调查显示，与黄色晶体相比，橙色晶体的最高占用分子轨道最低的未占用分子轨道的降低。

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  • 来源
    《Crystal growth & design》 |2017年第6期|共17页
  • 作者

    Sangtani Ekta; Mandal Suman Kumar; Sreelakshmi A. S.; Munshi Parthapratim; Gonnade Rajesh G.;

  • 作者单位

    CSIR Natl Chem Lab Ctr Mat Characterisat Dr Homi Bhabha Rd Pune 411008 Maharashtra India;

    Shiv Nadar Univ Sch Nat Sci Dept Chem Chem &

    Biol Crystallog Lab Tehsil Dadri 201314 Uttar Pradesh India;

    CSIR Natl Chem Lab Ctr Mat Characterisat Dr Homi Bhabha Rd Pune 411008 Maharashtra India;

    Shiv Nadar Univ Sch Nat Sci Dept Chem Chem &

    Biol Crystallog Lab Tehsil Dadri 201314 Uttar Pradesh India;

    CSIR Natl Chem Lab Ctr Mat Characterisat Dr Homi Bhabha Rd Pune 411008 Maharashtra India;

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  • 正文语种 eng
  • 中图分类 晶体学;
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