(±)-Cyclo-hexane-1,2-diyl bis-(4-nitro-benzoate).

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding molecular packing and intermolecular interactions is crucial in crystal engineering.
• The stereochemistry of organic molecules influences their solid-state properties and reactivity.

Purpose of the Study:

• To determine the crystal structure of C(20)H(18)N(2)O(8).
• To establish the relative stereochemistry of the ester groups.
• To investigate intermolecular interactions and crystal packing.

Main Methods:

• Single-crystal X-ray diffraction analysis.
• Analysis of molecular conformation and stereochemistry.
• Identification and characterization of intermolecular interactions (C-H⋯π and π-π stacking).

Main Results:

• The cyclo-hexane ring adopts a chair conformation.
• Two ester groups are in adjacent equatorial positions with a trans relationship.
• Molecules form chains along the c-axis through C-H⋯π interactions.
• π-π stacking interactions between nitro-phenyl rings were observed (3.409 Å separation, 0.969 Å slippage).

Conclusions:

• The study elucidates the detailed crystal structure and stereochemistry of C(20)H(18)N(2)O(8).
• The findings highlight the role of C-H⋯π and π-π stacking interactions in directing crystal assembly.
• This structural information is valuable for understanding structure-property relationships in similar organic compounds.