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Synthesis, crystal structure, Hirshfeld surface analysis and energy framework calculations of trans-3,7,9,9-tetra-methyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octa-hydro-acridine.

ABSTRACT: The title heterocyclic compound, C20H27N, has been prepared in good yield (72%) via a BiCl3-catalyzed cationic Povarov reaction between N-propargyl-4-methyl-aniline and (±)-citronellal. The X-ray single-crystal study indicates that the structure consists of mol-ecules connected by C-H⋯π contacts to produce chains, which pack in a sandwich-herringbone fashion along the b-axis direction. Hirshfeld surface analysis indicates that H⋯H inter-actions dominate by contributing 79.1% to the total surface. Energy frameworks and DFT calculations indicate a major contribution of dispersive forces to the total inter-action energy.

SUBMITTER: Acelas M 

PROVIDER: S-EPMC8061106 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature

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Synthesis, crystal structure, Hirshfeld surface analysis and energy framework calculations of <i>trans</i>-3,7,9,9-tetra-methyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octa-hydro-acridine.

Acelas Mauricio M   Dugarte-Dugarte Analio A   Romero Bohórquez Arnold R AR   Henao José Antonio JA   Delgado José Miguel JM   Díaz de Delgado Graciela G  

Acta crystallographica. Section E, Crystallographic communications 20210205 Pt 3

The title heterocyclic compound, C<sub>20</sub>H<sub>27</sub>N, has been prepared in good yield (72%) <i>via</i> a BiCl<sub>3</sub>-catalyzed cationic Povarov reaction between <i>N</i>-propargyl-4-methyl-aniline and (±)-citronellal. The X-ray single-crystal study indicates that the structure consists of mol-ecules connected by C-H⋯π contacts to produce chains, which pack in a sandwich-herringbone fashion along the <i>b</i>-axis direction. Hirshfeld surface analysis indicates that H⋯H inter-actio  ...[more]

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