N-(3-Methyl-phen-yl)quinoxalin-2-amine monohydrate.

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Quinoxaline derivatives are important in medicinal chemistry and materials science.
• Understanding the solid-state structure is crucial for predicting molecular properties and designing new compounds.

Purpose of the Study:

• To elucidate the crystal structure of the title quinoxaline hydrate (C(15)H(13)N(3)·H(2)O).
• To investigate the intermolecular interactions governing the solid-state packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of hydrogen bonding and π-π interactions was performed.

Main Results:

• The quinoxaline system exhibits a nearly planar conformation with an intramolecular C-H⋯N interaction.
• The crystal packing is dominated by N-H⋯O and O-H⋯N hydrogen bonds involving the water molecule.
• Supramolecular layers are formed through these hydrogen bonds and further stabilized by π-π interactions (3.5923(7) Å).
• C-H⋯π contacts facilitate the stacking of these layers along the a-axis.

Conclusions:

• The specific arrangement of quinoxaline molecules and water in the crystal lattice is dictated by a combination of hydrogen bonding and π-stacking interactions.
• These interactions result in a robust, layered supramolecular architecture.
• The findings provide insights into the structure-property relationships of quinoxaline-based materials.