1,2-Bis[2-(2-nitro-1H-imidazol-1-yl)eth-oxy]ethane

Area of Science:

• Crystallography
• Molecular Chemistry

Background:

• Understanding molecular conformation and intermolecular interactions is crucial in crystal engineering.
• The specific arrangement of organic molecules dictates their solid-state properties.

Purpose of the Study:

• To elucidate the crystal structure of the title compound C(12)H(16)N(6)O(6).
• To analyze the molecular conformation and intermolecular interactions governing crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional crystal structure.
• Analysis of bond lengths, bond angles, dihedral angles, and intermolecular contacts.

Main Results:

• The C(12)H(16)N(6)O(6) molecule crystallizes with the molecule lying on an inversion center.
• An anti-periplanar conformation was observed around the central ethane unit's C-C bond, with parallel imidazole rings.
• A dihedral angle of 76.04° was measured between the imidazole ring and the bis-(ethoxy)ethane group.
• Molecules are arranged along the c-axis via C-H⋯O interactions and π⋯π stacking (centroid-centroid distance of 3.5162 Å).
• An intramolecular C-H⋯O hydrogen bond was identified.

Conclusions:

• The crystal structure of C(12)H(16)N(6)O(6) is characterized by specific conformational preferences and intermolecular interactions.
• The observed C-H⋯O and π⋯π interactions are key determinants of the crystal packing and molecular assembly.
• This detailed structural information provides a foundation for understanding structure-property relationships in related compounds.