Crystal Structure, Hirshfeld Surface Analysis and DFT Calculations of 1-Phenyl-N-(benzomethyl)-N-({1- [(2-benzo-4-methyl-4,5-dihydro-1,3-oxazol-4- yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)methanamine

The 1,2,3-triazole-substituted (C28H29N5O) was synthesized by azide–alkyne cycloaddition. The
molecular structure was characterized using X-ray crystallography, MS and 1H NMR spectral data.The
compound crystallizes in the monoclinic system, space group P21/c with a = 9.8940 (3), b = 10.1125
(2), c = 24.8655 (7) Å, β = 95.096 (1)º, Z = 4 and V = 2478.04 (11)Å3. In the crystal, the molecules are
related by inversion and paired into dimers via C-H···N interactions. Furthermore, X-ray analysis
results are compared with the optimized structure computed by using B3LYP method with 6-31G
basis set as provided with Gaussian 03 software. The calculated results showed that optimized
geometry can well reproduce the crystal structure parameters.The Hirshfeld surfaces and
consequently the fingerprint analysis have been performed to study the nature of interactions and
their quantitative contributions towards the crystal packing. The electrostatic potential has been
mapped over the Hirshfeld surface to explore the electrostatic complementarity, which exists in the
crystal packing. It is found that the weak interactions, such as C-H···Cg, Cg-Cg are significant
contributors in the stabilization of the crystal packing in addition to the presence of strong C-H…N
hydrogen bonds.