4-[Tris(1H-pyrazol-1-yl)meth-yl]phenol.

Area of Science:

• Organic Chemistry
• Crystallography

Background:

• The synthesis of novel organic compounds is crucial for developing new materials and pharmaceuticals.
• Understanding the crystal packing and intermolecular interactions of new molecules provides insights into their physical and chemical properties.

Purpose of the Study:

• To synthesize and characterize a new compound with the molecular formula C(16)H(14)N(6)O.
• To investigate the crystal structure, including dihedral angles and intermolecular interactions, of the synthesized compound.

Main Methods:

• Condensation reaction between 4-(trifluoro-meth-yl)phenol and sodium pyrazol-1-ide.
• X-ray crystallography to determine the molecular and crystal structure.

Main Results:

• The compound was successfully synthesized with a yield of 58%.
• The crystal structure revealed specific dihedral angles between pyrazole rings (50.7°, 71.2°, 95.8°).
• Molecules form dimers via intermolecular O-H⋯N hydrogen bonds, with observed π-π stacking between phenol rings (3.9247 Å centroid-to-centroid distance).

Conclusions:

• The synthesis of C(16)H(14)N(6)O was achieved.
• The crystal structure demonstrates significant intermolecular interactions, including hydrogen bonding and π-π stacking, which influence molecular assembly.