tert-Butyl imidazole-1-carboxyl-ate

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Understanding intermolecular forces is crucial for predicting and controlling material properties.
• Pyrazole derivatives are important scaffolds in medicinal chemistry and materials science.

Purpose of the Study:

• To elucidate the crystal structure and intermolecular interactions of the title compound C(8)H(12)N(2)O(2).
• To characterize the network of interactions, including hydrogen bonding and π-π stacking.

Main Methods:

• Single-crystal X-ray diffraction was used to determine the molecular and crystal structure.
• Graph-set analysis was employed to systematically describe the hydrogen bond motifs.
• Intermolecular distances and geometries were analyzed to identify significant interactions.

Main Results:

• The crystal structure reveals molecules linked by C-H⋯O hydrogen bonds, forming chains along the [100] direction.
• Graph-set analysis assigned the unitary descriptor C(5) to these molecular chains.
• Significant π-π stacking interactions were observed between pyrazole rings with a centroid distance of 3.878 Å.

Conclusions:

• The title compound exhibits a well-defined crystal structure governed by a combination of C-H⋯O hydrogen bonds and π-π stacking.
• These intermolecular interactions dictate the formation of one-dimensional chains and influence the overall packing in the solid state.
• The findings contribute to the understanding of structure-property relationships in pyrazole-based organic compounds.