3-(1,3-Di-phenyl-propan-2-yl)-4-methyl-6-phenyl-isoxazolo[3,4-d]pyridazin-7(6H)-one

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• Understanding molecular conformation is crucial for predicting chemical and physical properties.
• Isoxazolo[3,4-d]pyridazin derivatives represent a class of compounds with potential applications.

Purpose of the Study:

• To elucidate the detailed molecular structure and conformation of the title compound, C27H23N3O2.
• To investigate the intermolecular interactions and crystal packing of the compound.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the solid-state structure.
• Nuclear Magnetic Resonance (NMR) spectroscopy (1H NMR) was used to study the conformation in solution.

Main Results:

• The compound exhibits a virtually planar isoxazolo[3,4-d]pyridazin ring system with an inclined N-bonded phenyl group (55.05°).
• Geminal benzyl groups are syn-oriented relative to the pyridazinone methyl group, a conformation preserved in CDCl3 solution.
• Crystal packing reveals T-shaped molecules arranged in rod-like assemblies along [10-1], stabilized by weak C-H⋯N, C-H⋯O, and C-H⋯π interactions, with no significant π-π stacking.

Conclusions:

• The study provides a comprehensive structural characterization of the C27H23N3O2 compound.
• The observed conformation and intermolecular interactions offer insights into the structure-property relationships of this molecular class.