A crystallographic and solid-state NMR study of 1,4-disubstituted 2,5-diketopiperazines (CROSBI ID 291496)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Perić, Berislav ; Pantalon Juraj, Natalija ; Szalontai, Gábor ; Veličković, Suzana R. ; Veljković, Filip M. ; Vikić-Topić, Dražen ; Kirin, Srećko I.
engleski
A crystallographic and solid-state NMR study of 1,4-disubstituted 2,5-diketopiperazines
p-Disubstituted phenyldiketopiperazines 1 (R = H), 2 (R = NO2) and 3 (R = -N(CH3)2) were synthesized and characterized by NMR in solution and IR spectroscopy. The identity of the compounds was confirmed and their fragmentation analyzed by ESI-MS and HRMS spectrometry. X-ray single crystal structures revealed that the three compounds crystallize in space groups P21 (1), Pbca (2) and P21/c (3), respectively. The solid- state structures of 1-3 were further analyzed by a combination of solid-state NMR spectroscopy and GIPAW calculations. The NMR crystallography approach was used to analyze symmetry breaking of nearly centrosymmetric molecules in 1, and disorder of piperazine groups in crystal structure of 3.
NMR crystallography ; 2, 5-diketopiperazines ; X-ray diffraction ; GIPAW calculations ; solid state NMR
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Podaci o izdanju
1234
2021.
130157
8
objavljeno
0022-2860
1872-8014
10.1016/j.molstruc.2021.130157