2-Methyl-2-phenyl-1,2-dihydro-quinazolin-4(3H)-one

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and interactions.
• The formation of supramolecular structures through intermolecular forces like hydrogen bonding influences material properties.

Purpose of the Study:

• To elucidate the crystal structure and molecular conformation of the title compound, C(15)H(14)N(2)O.
• To investigate the intermolecular interactions governing the self-assembly of this molecule in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the precise arrangement of atoms in the crystal lattice.
• Analysis of the crystal structure revealed the conformation of the heterocyclic ring and the relative orientation of the aromatic rings.

Main Results:

• The molecule C(15)H(14)N(2)O features a six-membered 1,3-diaza ring adopting an envelope conformation.
• The two benzene rings within the molecule are oriented nearly perpendicular, with a dihedral angle of 85.53(5)°.
• Supramolecular aggregation is predominantly driven by N-H⋯O hydrogen bonds, linking molecules into a larger network.

Conclusions:

• The determined molecular and crystal structure provides fundamental insights into the stereochemistry of this diaza compound.
• The prevalence of N-H⋯O hydrogen bonding highlights its significant role in the observed supramolecular architecture.
• This structural information is valuable for designing related compounds with tailored solid-state properties.