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Crystal structure and Hirshfeld surface analyses, crystal voids, inter-molecular inter-action energies and energy frameworks of 3-benzyl-1-(3-bromoprop-yl)-5,5-di-phenyl-imidazolidine-2,4-dione. | LitMetric

AI Article Synopsis

Article Abstract

The title mol-ecule, CHBrNO, adopts a cup shaped conformation with the distinctly ruffled imidazolidine ring as the base. In the crystal, weak C-H⋯O hydrogen bonds and C-H⋯π(ring) inter-actions form helical chains of mol-ecules extending along the -axis direction that are linked by additional weak C-H⋯π(ring) inter-actions across inversion centres. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (51.0%), C⋯H/H⋯C (21.3%), Br⋯H/H⋯Br (12.8%) and O⋯H/H⋯O (12.4%) inter-actions. The volume of the crystal voids and the percentage of free space were calculated to be 251.24 Å and 11.71%, respectively, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated by the dispersion energy.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660471PMC
http://dx.doi.org/10.1107/S2056989024009228DOI Listing

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