An energetic study of differences in crystallization of N-(furan-3-yl)benzamide and N-(thio­phen-3-yl)benzamide

Pearson, W.H.; Urban, J.J.; MacArthur, A.H.R.; Lin, S.; Mohadjer Beromi, M.

doi:10.1107/S2053229625006886

Acta Crystallographica Section C
Acta Crystallographica
Section C STRUCTURAL CHEMISTRY

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Figure 8
Results of MIE calculations (kJ mol⁻¹) for nearest-neighbor packing around (a) FXA, (b) FXB, (c) TXA surrounded by A conformers, (d) TXA surrounded by B conformers, (e) TXB surrounded by A conformers and (f) TXB surrounded by B conformers. R is the separation of molecular centroids in Ångstroms. E_tot (total interaction energy) is the sum of E_ele (electrostatic), E_pol (polarization), E_dis (dispersion) and E_rep (repulsion) terms. Fig. 8(g) contains the summary of E_tot values in Figs. 8(c)–(f).

STRUCTURAL
CHEMISTRY

ISSN: 2053-2296

Volume 81| Part 9| September 2025| Pages 539-547

https://doi.org/10.1107/S2053229625006886

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