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Synthesis, computational studies, and Hirshfeld surface analysis of 2H-chromen-2-one and imine derivatives Odame, Felix Madanhire, Tatenda Harrison, Jerry Joe Ebo Kingsley Boadi, Nathaniel Owusu Hosten, Eric Imine Crystal Coumarin Monoclinic Chemical reactivity Hirshfeld surface analysis Some 2H-chromen-2-one and imine derivatives have been synthesized through a one-pot condensation of aldehydes, diethyl malonate, and amine compounds. The compounds obtained have been characterized using FTIR, NMR, GC-MS, and elemental analysis. The single-crystal X-ray structure of 3-[piperidine-1-carbonyl]-2H-chromen-2-one (2) has been presented. Compound 2, recrystallized in the monoclinic space C2/c (no. 15), a = 16.654(15) Å, b = 8.789(7) Å, c = 18.460(18) Å, β = 102.89(5)°, V = 2634(4) Å3, Z = 8, T = 296(2) K, μ(MoKα) = 0.091 mm-1, Dcalc = 1.298 g/cm3, 17626 reflections measured (4.528° ≤ 2Θ ≤ 57.446°), 3321 unique (Rint = 0.0313, Rsigma = 0.0257) which were used in all calculations. The final R1 was 0.0441 (I > 2σ(I)) and wR2 was 0.1329 (all data). The experimental bond lengths, bond angles, and other topological properties of compound 2 were compared with the DFT calculated results, the comparison showed good agreement with each other with varying level deviations. The energy levels of HOMO and LUMO, as well as the global chemical reactivity descriptors of representative compound 2, have been presented. A discussion of the Hirshfeld surface analysis of compound 2 has been carried out to provide insight into its structural properties. Atlanta Publishing House LLC 2023-06-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain https://www.eurjchem.com/index.php/eurjchem/article/view/2389 10.5155/eurjchem.14.2.287-296.2389 European Journal of Chemistry; Vol. 14 No. 2 (2023): June 2023; 287-296 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/2389/pdf_2389 https://www.eurjchem.com/index.php/eurjchem/article/view/2389/2746 Copyright (c) 2023 Authors