Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-[(1Z,3E)-1-cyano-2,4-diphenylpenta-1,3-dien-1-yl]pyridine-3,5-dicarbonitrile monohydrate

The asymmetric unit of the title compound, C25H18N6 · H2O, comproses two molecules (I and II), together with a water molecule. The terminal phenyl groups attached to the methyl groups of the molecules I and II do not overlap completely, but are approximately perpendicular. In the crystal, the molecules are connected by N — H...N, C — H...N, O — H...N and N — H...O hydrogen bonds with each other directly and through water molecules, forming layers parallel to the (001) plane. C — H... π interactions between these layers ensure the cohesion of the crystal structure. A Hirshfeld surface analysis indicates that H...H (39.1% for molecule I; 40.0% for molecule II), C...H/H...C (26.6% for molecule I and 25.8% for molecule II) and N...H/H...N (24.3% for molecules I and II) interactions are the most important contributors to the crystal packing.

Source: Acta Crystallographica Section E - April 18, 2024 Category: Chemistry Authors: Mamedov, İ .G. Khrustalev, V.N. Akkurt, M. Kerimli, F.S. Bhattarai, A. Khalilov, A.N. Naghiyev, F.N. Tags: crystal structure hydrogen bonds pyridine ring — H... π interactions Hirshfeld surface analysis research communications Source Type: research