A crystallographic and solid-state NMR study of 1,4-disubstituted 2,5-diketopiperazines
Само за регистроване кориснике
2021
Аутори
Perić, BerislavJuraj, Natalija Pantalon
Szalontai, Gábor
Veličković, Suzana
Veljković, Filip M.
Vikić-Topić, Dražen
Kirin, Srećko I.
Чланак у часопису (Објављена верзија)
,
© 2021 Elsevier B.V.
Метаподаци
Приказ свих података о документуАпстракт
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. © 2021 Elsevier B.V.
Кључне речи:
NMR crystallography / 2,5-diketopiperazines / X-ray diffraction / GIPAW calculations / Solid-state NMRИзвор:
Journal of Molecular Structure, 2021, 1234, 130157-Финансирање / пројекти:
- Croatian Science Foundation [IP-2014-09-1461]
- Croatian-Serbian bilateral project
DOI: 10.1016/j.molstruc.2021.130157
ISSN: 0022-2860
WoS: 000637751800014
Scopus: 2-s2.0-85102274865
Институција/група
VinčaTY - JOUR AU - Perić, Berislav AU - Juraj, Natalija Pantalon AU - Szalontai, Gábor AU - Veličković, Suzana AU - Veljković, Filip M. AU - Vikić-Topić, Dražen AU - Kirin, Srećko I. PY - 2021 UR - https://vinar.vin.bg.ac.rs/handle/123456789/9149 AB - 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. © 2021 Elsevier B.V. T2 - Journal of Molecular Structure T1 - A crystallographic and solid-state NMR study of 1,4-disubstituted 2,5-diketopiperazines VL - 1234 SP - 130157 DO - 10.1016/j.molstruc.2021.130157 ER -
@article{ author = "Perić, Berislav and Juraj, Natalija Pantalon and Szalontai, Gábor and Veličković, Suzana and Veljković, Filip M. and Vikić-Topić, Dražen and Kirin, Srećko I.", year = "2021", abstract = "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. © 2021 Elsevier B.V.", journal = "Journal of Molecular Structure", title = "A crystallographic and solid-state NMR study of 1,4-disubstituted 2,5-diketopiperazines", volume = "1234", pages = "130157", doi = "10.1016/j.molstruc.2021.130157" }
Perić, B., Juraj, N. P., Szalontai, G., Veličković, S., Veljković, F. M., Vikić-Topić, D.,& Kirin, S. I.. (2021). A crystallographic and solid-state NMR study of 1,4-disubstituted 2,5-diketopiperazines. in Journal of Molecular Structure, 1234, 130157. https://doi.org/10.1016/j.molstruc.2021.130157
Perić B, Juraj NP, Szalontai G, Veličković S, Veljković FM, Vikić-Topić D, Kirin SI. A crystallographic and solid-state NMR study of 1,4-disubstituted 2,5-diketopiperazines. in Journal of Molecular Structure. 2021;1234:130157. doi:10.1016/j.molstruc.2021.130157 .
Perić, Berislav, Juraj, Natalija Pantalon, Szalontai, Gábor, Veličković, Suzana, Veljković, Filip M., Vikić-Topić, Dražen, Kirin, Srećko I., "A crystallographic and solid-state NMR study of 1,4-disubstituted 2,5-diketopiperazines" in Journal of Molecular Structure, 1234 (2021):130157, https://doi.org/10.1016/j.molstruc.2021.130157 . .