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Updated: May 22, 2026
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Preparation of Stable Bicyclic Aziridinium Ions and Their Ring-Opening for the Synthesis of Azaheterocycles
Published on: August 22, 2018
2,4,6-Tris(2,4-dimethyl-phen-yl)-1,3,5-triazine
Summary
This study reveals the molecular structure of C(27)H(27)N(3), detailing its flattened bowl shape and the dihedral angles between its aromatic rings. Crystal packing analysis highlights C-H⋯π bonds and π-π interactions forming layered structures.
Area of Science:
- Crystallography
- Materials Science
- Organic Chemistry
Background:
- Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and potential applications.
- The 1,3,5-triazine core is a versatile scaffold in various functional materials and pharmaceuticals.
- Investigating intermolecular interactions provides insights into crystal engineering and supramolecular assembly.
Purpose of the Study:
- To determine and analyze the crystal structure of the title compound, C(27)H(27)N(3).
- To characterize the molecular conformation, including dihedral angles between the triazine and benzene rings.
- To investigate the intermolecular interactions and packing motifs governing the solid-state structure.
Main Methods:
- Single-crystal X-ray diffraction was employed to solve and refine the crystal structure.
- Analysis of dihedral angles and bond distances provided conformational details.
- Crystal packing was examined, focusing on non-covalent interactions such as C-H⋯π and π-π stacking.
Main Results:
- The asymmetric unit contains two virtually superimposable molecules of C(27)H(27)N(3).
- Molecules adopt a flattened bowl conformation with dihedral angles ranging from 20.88° to 31.36° between the central triazine and peripheral benzene rings.
- Crystal packing is characterized by weak C-H⋯π bonds and π-π interactions, leading to the formation of supramolecular layers in the ac plane.
- The crystal exhibited non-merohedral twinning with a minor twin component of 20.7%.
Conclusions:
- The study provides a detailed structural characterization of C(27)H(27)N(3) in the solid state.
- The observed molecular conformation and crystal packing are influenced by specific dihedral angles and intermolecular forces.
- The findings contribute to the understanding of structure-property relationships in triazine-based compounds and crystal engineering principles.
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