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Crystal structure and Hirshfeld surface analyses, crystal voids, interaction energy calculations and energy frameworks of (E)-2-[(pyren-1-ylmethylidene)amino]ethanol

  • Naser E. Eltayeb
  • , Tuncer Hökelek
  • , Jamal Lasri
  • King Abdulaziz University
  • International University of Africa

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

The title compound, C19H15NO, contains a pyrene ring system, consisting of four fused benzene rings arranged in a planar configuration. In the crystal, intermolecular O-H⋯N hydrogen bonds link the molecules into infinite chains along the c-axis direction. π-π stacking interactions between the benzene rings of adjacent molecules help to consolidate the three-dimensional architecture. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (56.4%), H⋯C/C⋯H (16.6%) and C⋯C (15.8%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 76.07 Å3 and 5.79%, showing that there is no large cavity in the crystal packing. An evaluation of the electrostatic, dispersion and total energy frameworks indicates that the dispersion energy contribution is dominant while hydrogen bonding, π⋯π and van der Waals interactions are the dominant interactions in the crystal packing.

Original languageEnglish
Pages (from-to)595-599
Number of pages5
JournalActa Crystallographica Section E: Crystallographic Communications
Volume81
Issue numberPt 7
DOIs
Publication statusPublished - 1 Jul 2025

Keywords

  • Hirshfeld surface
  • crystal structure
  • energy framework analysis
  • hydrogen bond
  • pyrene Schiff base
  • π-stacking

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