(Z)-Ethyl 2-cyano-3-(1H-imidazol-2-yl)acrylate

Area of Science:

• Crystallography
• Solid-state chemistry
• Supramolecular chemistry

Background:

• Understanding intermolecular forces is crucial for predicting material properties.
• Crystal structure analysis provides fundamental insights into molecular packing and interactions.
• Hydrogen bonding plays a significant role in directing the assembly of molecules in the solid state.

Purpose of the Study:

• To determine and analyze the crystal structure of the compound C9H9N3O2.
• To identify and characterize the types of intermolecular and intramolecular interactions present.
• To elucidate the role of these interactions in the formation of crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to obtain the crystal structure data.
• Analysis of the crystal structure involved identifying hydrogen bonds (N-H⋯N and C-H⋯O).
• Geometric parameters of the interactions were analyzed to understand their nature and contribution to the crystal lattice.

Main Results:

• The crystal structure of C9H9N3O2 was successfully determined.
• N-H⋯N hydrogen bonds were identified, leading to the formation of chains along the a axis.
• C-H⋯O interactions were observed, forming chains along the c axis, including an intramolecular interaction.

Conclusions:

• The crystal packing of C9H9N3O2 is significantly influenced by a combination of N-H⋯N and C-H⋯O hydrogen bonding.
• These interactions dictate the formation of one-dimensional chains, contributing to the overall supramolecular architecture.
• The presence of both inter- and intramolecular C-H⋯O interactions highlights the complexity of the structural organization.