(4S,5S)-2,2-Dimethyl-1,3-dioxolane-4,5-dicarbo-nitrile

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• The synthesis of novel organic compounds is crucial for materials science.
• Understanding molecular conformation and crystal packing aids in predicting material properties.

Purpose of the Study:

• To elucidate the crystal structure and absolute configuration of a C7H8N2O2 compound.
• To analyze the molecular symmetry and conformation of the title compound.
• To investigate the intermolecular interactions governing crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• The absolute configuration was established based on the stereochemistry of the starting material, (2R,3R)-tartaric acid.
• Analysis of C-H⋯N interactions was performed to understand crystal packing.

Main Results:

• The compound, C7H8N2O2, crystallizes as rectangular prisms.
• Molecules exhibit C2 symmetry, with the 1,3-dioxolane ring adopting an extreme twist conformation.
• The nitrile groups are positioned for near-linear arrangement, and crystal packing is dominated by C-H⋯N interactions.

Conclusions:

• The study successfully defined the crystal structure and absolute configuration of the title compound.
• The observed molecular conformation and symmetry provide insights into the molecule's spatial arrangement.
• C-H⋯N interactions play a significant role in the observed crystal packing, influencing the solid-state structure.