Methyl (E)-2-[(2-nitro-phen-oxy)meth-yl]-3-phenyl-acrylate.

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding molecular conformation and crystal packing is crucial in organic chemistry.
• Disordered structures present unique challenges in crystallographic analysis.
• Intermolecular interactions play a key role in stabilizing crystal lattices.

Purpose of the Study:

• To elucidate the crystal structure and conformational properties of the title compound, C(17)H(15)NO(5).
• To investigate the nature and role of intra-molecular and inter-molecular interactions.
• To characterize the disorder present in the crystalline state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided conformational information.
• Identification and analysis of C-H⋯O interactions were performed to understand structural stabilization.

Main Results:

• The title compound crystallizes with an E conformation around the phenyl-acrylate C=C double bond.
• Significant positional disorder was observed in the phenyl ring and methyl acrylate group.
• Dihedral angles indicate a near-orthogonal relationship between the phenyl acrylate and nitro-phenoxy rings.
• Intra-molecular C-H⋯O interactions and inter-molecular C-H⋯O interactions were identified.

Conclusions:

• The study provides a detailed structural characterization of C(17)H(15)NO(5), highlighting its conformational preferences and disorder.
• Intra-molecular hydrogen bonding contributes to the stabilization of the molecular conformation.
• Inter-molecular C-H⋯O interactions lead to the formation of a one-dimensional molecular chain along the b axis in the crystal.