2-(Pyridin-4-yl)-2,3-di-hydro-1H-naphtho-[1,8-de][1,3,2]di-aza-borinine

Area of Science:

• Inorganic Chemistry
• Crystallography
• Supramolecular Chemistry

Background:

• Di-aza-borinanes are heterocyclic compounds containing nitrogen and boron.
• Understanding the structural and packing properties of novel heterocyclic compounds is crucial for materials science.

Purpose of the Study:

• To synthesize and characterize a new di-aza-borinane compound, C15H12BN3.
• To investigate the molecular structure, including the dihedral angle between key functional groups.
• To analyze the crystal packing and supramolecular assembly.

Main Methods:

• Single-crystal X-ray diffraction was used to determine the molecular and crystal structure.
• Analysis of the crystal structure revealed hydrogen-bonding interactions and packing motifs.

Main Results:

• The compound features a six-membered nitrogen-boron heterocycle with substitutions at the 1, 2, and 3 positions.
• Two planar units, a pyridyl ring and a Bdan group, exhibit a dihedral angle of 24.57°.
• In the crystal lattice, molecules form cyclic tetramers through R4(4)(28) hydrogen-bonding networks around a fourfold inversion axis.
• Columnar stacks of molecules are observed along the c axis.

Conclusions:

• The synthesized di-aza-borinane exhibits a well-defined molecular structure and forms intricate supramolecular assemblies in the solid state.
• The observed hydrogen-bonding and columnar stacking suggest potential for applications in materials science.