Unraveling the structural features of a contemporary 1,4-dihydropyridine derivative through crystallographic and computational study

Crystal structure of a 1,4 dihydropyridine derivative with IUPAC name, 4-(4-hydroxy-phenyl)-2,6-dimethyl-1,4dihydro-pyridine-3,5-dicarboxylic acid bis-[(2-choloro-phyenyl)-amide] has been solved and the final refinement value converged to 0.0898 with a water molecule present in the lattice. Hirshfeld surfaces analysis shows the estimate of major relative contributions to various intermolecular contacts. The dnorm surface, shape index, curvedness and hydrogen bonding in the molecule are also reported to visualize the crystal shape, curvature and neighbor interactions. The DFT calculations were carried to address the role of the water molecule in the solved crystal structure and how the water molecule plays as a linker to hold the molecules together through hydrogen bonds with the functional groups.