cis-1-Benzyl-pyrrolidine-2,5-dicarbonitrile

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• The pyrrolidine ring is a common structural motif in many biologically active compounds.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(13)H(13)N(3).
• To analyze the spatial arrangement of functional groups, specifically the cyano and phenyl substituents.
• To investigate the conformational preferences and potential disorder within the molecule.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure.
• The crystal structure was solved and refined using standard crystallographic techniques.
• Analysis of bond lengths, bond angles, and torsion angles provided detailed structural information.

Main Results:

• The crystal structure revealed that the cyano groups at the 2- and 5-positions are in an eclipsed conformation.
• The phenyl ring exhibits positional disorder, refined over two sites with occupancies of 0.520(5) and 0.480(5).
• The angles between the mean plane of the pyrrolidine ring and the two cyano groups were determined to be 71.7(9)° and 75.0(12)°.

Conclusions:

• The crystal structure of C(13)H(13)N(3) has been successfully determined.
• The observed eclipsed conformation of cyano groups and phenyl ring disorder provide valuable data on molecular packing and electronic interactions.
• These findings contribute to the understanding of structure-property relationships in related organic compounds.