5-Pentyl-1H-tetra-zole

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Tetrazoles are heterocyclic compounds with diverse applications.
• Alkyl-substituted tetrazoles are less common and their structural properties are of interest.
• Understanding molecular packing is crucial for predicting material properties.

Purpose of the Study:

• To synthesize and characterize a novel alkyl-substituted tetrazole.
• To elucidate the crystal structure and intermolecular interactions of the compound.
• To investigate the self-assembly behavior and network formation.

Main Methods:

• Single-crystal X-ray diffraction was employed for structural determination.
• Analysis of hydrogen bonding networks using graph-set notation.
• Examination of molecular orientation and packing within the crystal lattice.

Main Results:

• The title compound, C(6)H(12)N(4), was identified as a tetra-zole with a 5-position alkyl chain.
• Two independent molecules exist in the asymmetric unit.
• Intermolecular N-H⋯N hydrogen bonds link molecules into D(2) and C(2)(2)(8) chains along [010].
• A layered structure is formed by alternatingly oriented, nearly identical molecules.

Conclusions:

• The study presents a new alkyl-substituted tetra-zole with a unique crystal structure.
• The observed hydrogen bonding patterns dictate the formation of extended chain and layered architectures.
• This structural insight contributes to the understanding of structure-property relationships in tetrazole derivatives.