N-(4-tert-Butyl-benz-yl)phthalimide

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding molecular structure and intermolecular forces is crucial in chemistry.
• Phthalimide derivatives are important in various chemical applications.

Purpose of the Study:

• To elucidate the crystal structure of 2-(4-tert-butyl-benzyl)isoindoline-1,3-dione.
• To investigate the intermolecular interactions and packing in the solid state.

Main Methods:

• Single-crystal X-ray diffraction analysis.
• Analysis of molecular geometry and dihedral angles.
• Identification of hydrogen bonds and π-π interactions.

Main Results:

• The molecule exhibits a V-shaped conformation with a dihedral angle of 74.15°.
• The tert-butyl group shows positional disorder with a 0.70:0.30 occupancy ratio.
• Intermolecular C-H⋯O hydrogen bonds form centrosymmetric dimers, complemented by C-H⋯π and π-π interactions.

Conclusions:

• The crystal structure is stabilized by a combination of hydrogen bonding and π-π stacking.
• The observed V-shape and disorder provide insights into the molecule's solid-state behavior.