Crystal structure, Hirshfeld surface analysis and inter­action energy and DFT studies of methyl 4-[3,6-bis­(pyridin-2-yl)pyridazin-4-yl]benzoate

Filali, M.; El Ghayati, L.; Hökelek, T.; Mague, J.T.; Ben-Tama, A.; El Hadrami, E.M.; Sebbar, N.K.

doi:10.1107/S2056989019013732

Acta Crystallographica Section E
Acta Crystallographica
Section E CRYSTALLOGRAPHIC COMMUNICATIONS

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Figure 4
View of the three-dimensional Hirshfeld surface of the title compound plotted over the electrostatic potential energy in the range −0.0500 to 0.0500 a.u. using the STO-3G 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 75| Part 11| November 2019| Pages 1672-1678

https://doi.org/10.1107/S2056989019013732

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