2-(4,5-Dihydro-1,3-oxazol-2-yl)quinoline

Area of Science:

• Organic Chemistry
• Crystallography
• Materials Science

Background:

• Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and reactivity.
• The quinoline and dihydro-oxazole scaffolds are present in various biologically active compounds and functional materials.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(12)H(10)N(2)O.
• To analyze the molecular geometry, including planarity and inter-ring angles.
• To investigate the solid-state packing and intermolecular interactions.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of the crystal structure included bond lengths, bond angles, and torsion angles.
• Disorder in specific atoms was modeled and refined.

Main Results:

• The C(12)H(10)N(2)O molecule is approximately planar, with a dihedral angle of 11.91° between the quinoline and 4,5-dihydro-oxazole ring systems.
• The crystal packing adopts a herringbone arrangement.
• No significant π-π interactions were observed in the crystal lattice.
• The nitrogen and oxygen atoms of the dihydro-oxazole ring exhibit positional disorder over two sites with nearly equal occupancy.

Conclusions:

• The determined crystal structure provides fundamental insights into the solid-state behavior of this C(12)H(10)N(2)O compound.
• The observed molecular conformation and packing are influenced by the interplay between the fused ring systems and potential disorder.
• This structural information can guide further research into the synthesis and application of related compounds.