Crystal structure, Hirshfeld surface analysis, inter­molecular inter­action energies, energy frameworks and DFT calculations of 4-amino-1-(prop-2-yn-1-yl)pyrimidin-2(1H)-one

Lahyaoui, M.; Haoudi, A.; Kartah, B.E.; Mazzah, A.; Hökelek, T.; Mague, J.T.; Kandri Rodi, Y.; Sebbar, N.K.

doi:10.1107/S2056989023009933

Acta Crystallographica Section E
Acta Crystallographica
Section E CRYSTALLOGRAPHIC COMMUNICATIONS

IUCr IT WDC

home archive editors for authors for readers submit open access

view article

Figure 10
The views of the energy frameworks for a cluster of molecules of the title compound showing (a) electrostatic energy, (b) dispersion energy and (c) total energy diagrams. The cylinder radii are proportional to the relative strength of the corresponding energies, adjusted to the same scale factor of 80 with a cut-off value of 5 kJ mol⁻¹ within 2×2×2 unit cells.

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Volume 79| Part 12| December 2023| Pages 1183-1189

https://doi.org/10.1107/S2056989023009933

Open

access

Follow Acta Cryst. E

Search IUCr Journals		doi		Advanced search
Author		volume	page