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Structural comparison of five new halogenated dihydroquinoline-4(1H)-ones
Journal of Molecular Structure ( IF 4.0 ) Pub Date : 2020-11-01 , DOI: 10.1016/j.molstruc.2020.128559 Wesley F Vaz 1, 2 , Lidiane J Michelini 3 , Gerlon A R Oliveira 3 , Luciano M Lião 3 , Caridad N Perez 3 , Allen G Oliver 4 , Hamilton B Napolitano 1, 5
Journal of Molecular Structure ( IF 4.0 ) Pub Date : 2020-11-01 , DOI: 10.1016/j.molstruc.2020.128559 Wesley F Vaz 1, 2 , Lidiane J Michelini 3 , Gerlon A R Oliveira 3 , Luciano M Lião 3 , Caridad N Perez 3 , Allen G Oliver 4 , Hamilton B Napolitano 1, 5
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Abstract Compounds with dihydroquinoline-4(1H)-one nuclei have been reported in the literature for being important in the development of medicines due to their broad spectrum of activities. In this way, the structural knowledge of this class becomes relevant for obtaining new materials with desired biological properties. This study presents the structural elucidation of five halogenated dihydroquinolines, as well as the discussion about the effect on the molecular conformation of the type and position of halogen atom on aromatic rings. Compounds I and IV differ in halogen substitution on 2-phenyl ring, while compounds III and V differ in halogen substitution on the benzylidene ring. Moreover, compound II has a para-substituted 2-phenyl ring in their molecular structure. The crystal packing of all five molecules is mainly ruled by C–H⋯O and C–H···halogen interactions that form dimers and chains. The shift in position and the kind of the halogen in ring C shows a starring role in the conformation of the studied compounds, and the packaging of these compounds is more susceptible to variations when the halogen position changes.
中文翻译：
五种新型卤代二氢喹啉-4(1H)-one的结构比较
摘要 文献中已经报道了具有二氢喹啉-4(1H)-一个核的化合物由于其广泛的活性而在药物开发中很重要。通过这种方式，此类的结构知识与获得具有所需生物学特性的新材料相关。本研究阐述了五种卤代二氢喹啉的结构，并讨论了卤原子在芳环上的类型和位置对分子构象的影响。化合物I和IV在2-苯环上的卤素取代不同，而化合物III和V在亚苄基环上的卤素取代不同。此外，化合物II在其分子结构中具有对位取代的2-苯环。所有五个分子的晶体堆积主要由形成二聚体和链的 C–H⋯O 和 C–H...卤素相互作用控制。C环中卤素的位置变化和种类在所研究化合物的构象中起着主导作用，当卤素位置发生变化时，这些化合物的包装更容易受到变化的影响。
更新日期：2020-11-01
中文翻译：
五种新型卤代二氢喹啉-4(1H)-one的结构比较
摘要 文献中已经报道了具有二氢喹啉-4(1H)-一个核的化合物由于其广泛的活性而在药物开发中很重要。通过这种方式，此类的结构知识与获得具有所需生物学特性的新材料相关。本研究阐述了五种卤代二氢喹啉的结构，并讨论了卤原子在芳环上的类型和位置对分子构象的影响。化合物I和IV在2-苯环上的卤素取代不同，而化合物III和V在亚苄基环上的卤素取代不同。此外，化合物II在其分子结构中具有对位取代的2-苯环。所有五个分子的晶体堆积主要由形成二聚体和链的 C–H⋯O 和 C–H...卤素相互作用控制。C环中卤素的位置变化和种类在所研究化合物的构象中起着主导作用，当卤素位置发生变化时，这些化合物的包装更容易受到变化的影响。
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