Wydział Chemii

Ghodrat Mahmoudi

Samiul Islam

Pratik Dey

Mateusz Janeta

Asmet N. Azizova

Esmail Doustkhah

Ömer Faruk Tutar

Saikat Kumar Seth

2026

Journal of Molecular Structure

1375

144073/1-144073/16

10.1016/j.molstruc.2025.144073

Naukowa

Angielski

Artykuł

A new polymorph (Form-II) of N-phenyl-2-(pyridin-4-ylcarbonyl)hydrazine-carboxamide was synthesized and structurally characterized by single crystal X-ray diffraction analysis, and it was compared with another polymorphic form (Form-I). Form-II crystallizes in the orthorhombic system, space group P2₁2₁2₁ (a = 8.756(1) Å, b = 11.565(1) Å, c = 12.291(1) Å, Z = 4 and Zʹ = 1). The supramolecular networks of both polymorphic forms are stabilized by various intermolecular hydrogen bonding interactions, such as N‒H∙∙∙O, N‒H∙∙∙N, C‒H∙∙∙O and C‒H∙∙∙π interactions. In addition to these, π‒π stacking and lone pair (l.p)∙∙∙π interactions contribute to stabilizing the solid-state structure of Form-I. A detailed analysis of Hirshfeld surfaces and 2D fingerprint plots was conducted to compare the intermolecular interactions. The lattice energy and interaction energies of both polymorphic forms were calculated using the PIXEL method. Furthermore, topological parameters derived from the ‘atoms-in-molecules’ (AIM) framework at bond critical points (BCPs) confirm the ‘closed-shell’ nature of non-covalent interactions. Additionally, a ‘non-covalent interaction’ (NCI) analysis was performed to identify intermolecular interactions.

Packing Polymorphism, Solid-state structure, Hirshfeld surface, PIXEL calculation, AIM’s topology analysis, NCI analysis

http://dx.doi.org/10.1016/j.molstruc.2025.144073

http://www.elsevier.com