(E)-3-(4-Methyl-phen-yl)-1-(4-nitro-phenyl)prop-2-en-1-one

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding the three-dimensional arrangement of molecules is crucial in chemistry.
• Crystal structure analysis provides precise details on molecular geometry and intermolecular forces.
• The compound C(16)H(13)NO(3) presents an interesting case for studying conformational flexibility.

Purpose of the Study:

• To elucidate the crystal structure of the title compound C(16)H(13)NO(3).
• To analyze the molecular conformations and identify intermolecular interactions in the crystal lattice.
• To investigate the relationship between molecular structure and crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• The asymmetric unit was analyzed, revealing two independent molecules.
• Intermolecular interactions, including C-H⋯O and C-H⋯π hydrogen bonds, were identified.

Main Results:

• The asymmetric unit contains two independent molecules of C(16)H(13)NO(3) related by a pseudo-twofold rotation.
• Significant differences in the dihedral angles between the nitro-benzene and methyl-phenyl rings were observed (42.18(6)° and 12.97(6)°).
• The nitro group exhibits a slight twist relative to the benzene ring in both molecules.
• Crystal packing is characterized by stacking along the b axis and stabilization through C-H⋯O and C-H⋯π interactions.

Conclusions:

• The crystal structure of C(16)H(13)NO(3) reveals conformational diversity within the asymmetric unit.
• Intermolecular interactions play a key role in the observed crystal packing.
• The findings contribute to the understanding of structure-property relationships in organic crystalline materials.