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2-Methyl-5-nitro-1H-benzimidazole monohydrate.
Summary
This study details the crystal structure of 2-methyl-5-nitro-1H-benzimidazole monohydrate. The molecule exhibits near planarity, with water molecules forming hydrogen bonds that stabilize sheet-like crystal structures and indicate π–π interactions.
Area of Science:
- Crystallography
- Chemical Physics
- Materials Science
Background:
- Benzimidazole derivatives are important in medicinal chemistry and materials science.
- Understanding the solid-state structure of nitrobenzimidazoles is crucial for their applications.
- The presence of nitro and methyl groups influences molecular packing and properties.
Purpose of the Study:
- To elucidate the crystal structure of 2-methyl-5-nitro-1H-benzimidazole monohydrate.
- To investigate the intermolecular interactions governing crystal packing.
- To characterize the role of water molecules in the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction analysis was performed.
- The crystal structure was solved and refined.
- Hydrogen bonding networks and π–π interactions were analyzed.
Main Results:
- The 2-methyl-5-nitro-1H-benzimidazole molecule is nearly planar (maximum deviation 0.137 Å).
- Water molecules mediate hydrogen bonds (N-H⋯O, O-H⋯O, O-H⋯N), forming sheets parallel to the (100) plane.
- A π–π interaction was observed between benzene and imidazole rings with a centroid-centroid distance of 3.6419 Å.
Conclusions:
- The crystal structure is stabilized by an extensive hydrogen bonding network involving water molecules.
- The observed π–π interaction contributes to the overall molecular assembly.
- This structural information provides insights into the solid-state behavior of nitrobenzimidazole derivatives.
