A crystallographic and solid-state NMR study of 1,4-disubstituted 2,5-diketopiperazines

Berislav Perić,Natalija Pantalon Juraj,Gábor Szalontai,Suzana R. Veličković,Filip M. Veljković,Dražen Vikić-Topić,Srećko I. Kirin

Journal of Molecular Structure（2021）

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摘要

•Three phenyl substituted diketopiperazines show planar piperazine conformation.•Symmetry of crystal structures depends on para-substituents of the phenyl rings.•ssNMR confirms symmetry breaking and/or disorder effects from X-ray structures.•GIPAW calculated NMR shifts agree well with the experimental ones.

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关键词

NMR crystallography,2,5-diketopiperazines,X-ray diffraction,GIPAW calculations,Solid-state NMR

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