2-(1,3-Benzothia-zol-2-yl)guanidine

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Understanding molecular structure and intermolecular interactions is crucial for predicting material properties.
• The compound C(8)H(8)N(4)S presents an interesting case due to potential variations in molecular geometry.

Purpose of the Study:

• To elucidate the crystal structure of C(8)H(8)N(4)S.
• To investigate the nature and extent of hydrogen bonding within the crystal lattice.
• To characterize the planarity and conformational flexibility of the independent molecules.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
• Analysis of bond lengths, bond angles, and intermolecular distances.
• Identification and analysis of hydrogen bonding networks (N-H⋯N).

Main Results:

• Two independent molecules were identified in the crystal, one nearly planar and the other slightly buckled.
• The guanidine unit showed a deviation from the fused-ring system plane in the buckled molecule.
• Intermolecular N-H⋯N hydrogen bonds formed dimers, which were further linked into chains along the [010] direction.
• Intramolecular N-H⋯N hydrogen bonds were observed within each independent molecule.

Conclusions:

• The crystal structure of C(8)H(8)N(4)S is characterized by distinct molecular conformations and extensive hydrogen bonding.
• Intermolecular interactions dictate the formation of dimers and extended chains, influencing the overall crystal packing.
• The presence of both intra- and intermolecular hydrogen bonds highlights the compound's capacity for complex self-assembly.