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

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Figure 6
View of the three-dimensional Hirshfeld surface of the title compound plotted over electrostatic potential energy in the range −0.0500 to 0.0500 a.u. using the STO-3 G basis set at the Hartree–Fock level of theory. Hydrogen-bond donors and acceptors are shown as blue and red regions around the atoms, corresponding to positive and negative potentials, respectively.

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

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

https://doi.org/10.1107/S2056989023009933

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