Crystal structures, packing features, Hirshfeld surface analyses and DFT calculations of hydrogen-bond energy of two homologous 8a-aryl-2,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-6(1H)-ones.,Acta Crystallographica Section C

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Crystal structures, packing features, Hirshfeld surface analyses and DFT calculations of hydrogen-bond energy of two homologous 8a-aryl-2,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-6(1H)-ones.
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2020-04-24 , DOI: 10.1107/s2053229620005409
Vyacheslav S Grinev ₁ , Elena I Linkova ₁ , Mikhail N Krainov ₁ , Maksim V Dmitriev ₂ , Alevtina Yu Yegorova ₁

Affiliation

The crystal structures and packing features of two homologous Meyer's bicyclic lactams with fused pyrrolidone and medium‐sized perhydropyrimidine rings, namely, 8a‐phenyl‐2,3,4,7,8,8a‐hexahydropyrrolo[1,2‐a]pyrimidin‐6(1H)‐one, C₁₃H₁₆N₂O (1), and 8a‐(4‐methylphenyl)‐2,3,4,7,8,8a‐hexahydropyrrolo[1,2‐a]pyrimidin‐6(1H)‐one, C₁₄H₁₈N₂O (2), were elucidated, and Hirshfeld surface plots were calculated and drawn for visualization and a deeper analysis of the intermolecular noncovalent interactions. Molecules of 1 and 2 are weakly linked by intermolecular C=O…H—N hydrogen bonds into chains, which are in turn weakly linked by other C=O…H—C_ar interactions. The steric volume of the substituent significantly affects the crystal packing pattern.

中文翻译：

两个同源8a-芳基-2,3,4,7,8,8a-六氢吡咯并[1,2-a]嘧啶-6（1H）的晶体结构，堆积特征，Hirshfeld表面分析和氢键能的DFT计算-那些。

晶体结构和具有稠合吡咯烷酮和中型perhydropyrimidine环，即，图8A苯基2,3,4,7,8,8a六氢吡咯并[1,2两个同源Meyer的双环的内酰胺的包装特征一]嘧啶6（1 H）-1 ，C ₁₃ H ₁₆ N ₂ O（1）和8a-（4-甲基苯基）-2,3,4,7,8,8a-六氢吡咯并[1,2- a ]嘧啶阐明了6（1 H）‐one C ₁₄ H ₁₈ N ₂ O（2），计算并绘制了Hirshfeld表面图，以进行可视化和分子间非共价相互作用的更深入分析。1个分子和2是弱通过分子间C连接的= O ... H-N氢键成链，其又通过其他C = O ... H-C弱连接的_AR的相互作用。取代基的空间体积显着影响晶体堆积图案。

更新日期：2020-04-24

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