2-[(Cyclo-hex-3-en-1-ylmeth-oxy)meth-yl]-6-phenyl-1,2,4-triazine-3,5(2H,4H)-dione.

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• 1,2,4-triazine derivatives are important scaffolds in medicinal chemistry.
• Understanding the solid-state structure of organic molecules is crucial for predicting their properties and designing new materials.

Purpose of the Study:

• To elucidate the crystal structure of a specific 1,2,4-triazine derivative.
• To investigate the intermolecular interactions and supramolecular assembly in the solid state.

Main Methods:

• Single-crystal X-ray diffraction analysis was performed.
• Structural parameters including bond lengths, angles, and torsion angles were determined.
• Intermolecular interactions such as hydrogen bonds and pi-pi stacking were analyzed.

Main Results:

• The molecule adopts an 'L' shape due to the relative orientation of the planar heterocyclic and phenyl rings versus the cyclohexene moiety.
• Supramolecular chains are formed along the [001] direction via N-H···O hydrogen bonds.
• Chains are further organized into layers in the ac plane through π-π interactions.
• A seven-membered heterosynthon is formed through C-H···O contacts.

Conclusions:

• The crystal packing is governed by a combination of hydrogen bonding and π-π interactions.
• The observed supramolecular architecture provides insights into the self-assembly behavior of this class of compounds.
• The study highlights the importance of weak interactions in dictating the solid-state structure.