3-Methyl-1,2,4-triazolo[3,4-a]phthalazine monohydrate.

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Materials Science

Background:

• Understanding molecular arrangement is crucial for predicting material properties.
• Hydrogen bonding plays a significant role in crystal packing and molecular assembly.
• π-π stacking interactions influence the electronic and optical properties of organic crystals.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(10)H(8)N(4)·H(2)O.
• To investigate the intermolecular interactions, including hydrogen bonding and π-π stacking.
• To analyze the packing arrangement of molecules in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional crystal structure.
• Analysis of hydrogen bonding networks using geometric criteria.
• Calculation of distances between π systems to quantify stacking interactions.

Main Results:

• The organic molecules in C(10)H(8)N(4)·H(2)O are found to be approximately planar.
• Two organic molecules form hydrogen-bonded dimers with water molecules, centered around inversion centers.
• Molecular stacking along the a-axis shows specific π-π system distances (3.43-3.46 Å).

Conclusions:

• The crystal structure is characterized by planar organic units, hydrogen-bonded dimers, and π-π stacking.
• The observed arrangement suggests potential for directional electronic interactions within the crystal.
• This structural information provides a foundation for further studies on the compound's physical and chemical properties.