(E)-N-(3,3-Diphenyl-allyl-idene)-3-nitro-aniline

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• The specific conformation of aromatic rings within a molecule can significantly influence its electronic and physical characteristics.

Purpose of the Study:

• To elucidate the precise three-dimensional structure of the title compound, C(21)H(16)N(2)O(2).
• To analyze the torsional angles of the phenyl rings relative to the enimino core.
• To investigate the intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and torsional angles provided insights into the molecular geometry.
• Examination of the crystal packing revealed the nature of intermolecular forces.

Main Results:

• The crystal structure of C(21)H(16)N(2)O(2) was successfully determined.
• Significant twists were observed between the 3-nitro-phenyl ring (44.4°), and the two phenyl rings (37.2° and 74.1°) relative to the enimino fragment plane.
• No classical intermolecular contacts were identified in the crystal packing, suggesting weak inter-molecular forces.

Conclusions:

• The study provides a detailed structural characterization of C(21)H(16)N(2)O(2).
• The observed non-planar geometry indicates potential implications for the molecule's electronic properties and solid-state behavior.
• The lack of classical intermolecular contacts suggests that crystal packing is dominated by weaker van der Waals forces.