1-Benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid monohydrate

Area of Science:

• Crystallography
• Molecular structure analysis
• Supramolecular chemistry

Background:

• Understanding the three-dimensional arrangement of atoms in crystalline solids is crucial.
• Hydrogen bonding plays a significant role in stabilizing crystal lattices.
• The orientation of aromatic rings influences molecular packing and properties.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(11)H(11)N(3)O(2)·H(2)O.
• To determine the spatial relationship between the triazole and phenyl rings.
• To identify the intermolecular interactions responsible for crystal stabilization.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided geometric information.
• Intermolecular interactions, specifically hydrogen bonds, were identified and characterized.

Main Results:

• The crystal structure of C(11)H(11)N(3)O(2)·H(2)O was determined.
• The dihedral angle between the triazole and phenyl ring planes was found to be 89.5(3)°, indicating near-perpendicular orientation.
• Strong intermolecular O-H⋯O and O-H⋯N hydrogen bonds were observed, with the water molecule acting as both a hydrogen bond donor and acceptor.

Conclusions:

• The title compound exhibits a unique crystal packing arrangement driven by significant hydrogen bonding.
• The near-perpendicular orientation of the aromatic rings influences the overall crystal architecture.
• The water molecule is integral to the stabilization of the crystal lattice through its hydrogen bonding capabilities.