6-Chloro-3-[4-(hex-yloxy)phen-yl]-[1,2,4]triazolo[4,3-b]pyridazine

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is fundamental to predicting their properties and reactivity.
• Intermolecular forces, such as pi-pi interactions, play a critical role in crystal packing and solid-state behavior.

Purpose of the Study:

• To elucidate the precise molecular geometry and crystal structure of the title compound (C17H19ClN4O).
• To investigate the nature and significance of intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the molecular structure.
• Analysis of crystallographic data to quantify dihedral angles and identify intermolecular contacts.

Main Results:

• The molecule exhibits a nearly planar conformation, with small dihedral angles between the tetra-aza-indene, benzene ring, and hexyloxy chain (1.56(10)° and 5.02(17)°).
• Pairs of molecules are linked through pi-pi interactions between the phenyl ring and the triazolopyridazine moiety in the crystal.

Conclusions:

• The study provides detailed structural insights into C17H19ClN4O, confirming its near-planarity.
• Identified pi-pi interactions are key to the observed crystal packing, influencing the compound's solid-state characteristics.