4-(2-{2-[2-(2-Nitro-1H-imidazol-1-yl)ethoxy]eth-oxy}eth-oxy)benzaldehyde

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding the precise three-dimensional arrangement of atoms within organic molecules is crucial for predicting their chemical and physical properties.
• The imidazole ring is a common heterocyclic motif found in many biologically active compounds and materials.

Purpose of the Study:

• To elucidate the detailed molecular and crystal structure of the title compound, C(16)H(19)N(3)O(6).
• To investigate the planarity of the imidazole ring and its orientation relative to the nitro group.
• To identify and describe intermolecular interactions governing the crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the atomic coordinates and bond parameters.
• Analysis of the crystal structure included assessing the planarity of the imidazole ring and measuring dihedral angles.
• Identification of intermolecular interactions, such as hydrogen bonds, was performed.

Main Results:

• The imidazole ring in C(16)H(19)N(3)O(6) was found to be essentially planar, with a maximum deviation of 0.002 Å.
• A small dihedral angle of 5.08° was observed between the imidazole ring and the nitro group.
• Intermolecular C-H⋯O hydrogen bonds link adjacent molecules into columns aligned along the a axis.

Conclusions:

• The crystal structure of C(16)H(19)N(3)O(6) is characterized by a planar imidazole ring and specific intermolecular hydrogen bonding.
• These structural features, including the molecular arrangement into columns, are important for understanding the compound's solid-state properties.