Crystal structure, Hirshfeld surface analysis and inter­action energy and DFT studies of 3-{(2Z)-2-[(2,4-di­chloro­phen­yl)methyl­idene]-3-oxo-3,4-di­hydro-2H-1,4-benzo­thia­zin-4-yl}propane­nitrile

Sebbar, N.K.; Hni, B.; Hökelek, T.; Jaouhar, A.; Labd Taha, M.; Mague, J.T.; Essassi, E.M.

doi:10.1107/S2056989019005966

Acta Crystallographica Section E
Acta Crystallographica
Section E CRYSTALLOGRAPHIC COMMUNICATIONS

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Figure 5
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 75| Part 6| June 2019| Pages 721-727

https://doi.org/10.1107/S2056989019005966

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