2-(3-Nitro-phen-yl)-4-oxo-4-phenyl-butane-nitrile

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.
• Aromatic compounds form the backbone of many functional materials and pharmaceuticals.
• Detailed structural analysis provides insights into intermolecular interactions and packing in the solid state.

Purpose of the Study:

• To determine and characterize the crystal structure of the title compound, C(16)H(12)N(2)O(3).
• To investigate the spatial relationship between the aromatic rings within the molecule.
• To identify the presence or absence of classical hydrogen bonding in the crystal structure.

Main Methods:

• Single-crystal X-ray diffraction was employed to collect diffraction data.
• The crystal structure was solved and refined using standard crystallographic software.
• Analysis of the molecular geometry, including dihedral angles, was performed.

Main Results:

• The molecular formula was confirmed as C(16)H(12)N(2)O(3).
• The structure consists of two aromatic rings linked by a three-carbon (C(3)) chain.
• A notable dihedral angle of 67.6(1)° was measured between the two aromatic rings.
• No classical hydrogen bonds were identified in the crystal structure.

Conclusions:

• The C(16)H(12)N(2)O(3) molecule adopts a conformation with a significant twist between its aromatic systems.
• The absence of classical hydrogen bonds suggests that intermolecular forces are dominated by other interactions in the crystal packing.
• This structural data provides a foundation for further studies on the compound's physical and chemical properties.