Crystal structure and Hirshfeld surface analysis of <i>N</i> -(1 <i>H</i> -benzo[ <i>d</i> ]imidazol-2-yl)acetamide

The crystal structure of the title compound, C 9 H 9 N 3 O, was refined using non-spherical scattering factors. This quantum crystallographic approach provided enhanced precision for the H-atom positions and a refined description of the electron density. The asymmetric unit comprises two molecules ( Z ′ = 2) exhibiting high conformational similarity (r.m.s. deviation between the molecules is 0.083 Å). In the crystal, molecules form pseudocentrosymmetric dimers via intermolecular N—H...O and N—H...N hydrogen bonds. These units are further linked into supramolecular layers characterized by D (1), C 2 2 (8), C 2 2 (10), R 2 2 (8) and R 2 2 (12) graph-set motifs. The packing is mainly consolidated by C—H...π interactions. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to quantify the supramolecular assembly, identifying H...H (45%), C...H/H...C (20.8%), N...H/H...N (12.2%) and O...H/H...O (11.5%) contacts as the primary contributors to the crystal packing.

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