Crystal structure, Hirshfeld surface analysis, crystal voids, inter-action energy calculations and energy frameworks, and DFT calculations of 1-(4-methyl-benz-yl)in-do-line-2,3-dione.
Acta Crystallogr E Crystallogr Commun
; 80(Pt 2): 232-239, 2024 Feb 01.
Article
em En
| MEDLINE
| ID: mdl-38333114
ABSTRACT
The in-do-line portion of the title mol-ecule, C16H13NO2, is planar. In the crystal, a layer structure is generated by C-Hâ¯O hydrogen bonds and C-Hâ¯π(ring), π-stacking and C=Oâ¯π(ring) inter-actions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from Hâ¯H (43.0%), Hâ¯C/Câ¯H (25.0%) and Hâ¯O/Oâ¯H (22.8%) inter-actions. Hydrogen bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 120.52â
Å3 and 9.64%, 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 contributions in the title compound. Moreover, the DFT-optimized structure at the B3LYP/6-311G(d,p) level is compared with the experimentally determined mol-ecular structure in the solid state.
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01-internacional
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MEDLINE
Idioma:
En
Revista:
Acta Crystallogr E Crystallogr Commun
Ano de publicação:
2024
Tipo de documento:
Article