Ethyl 3-(4-hydroxy-phen-oxy)-2-(4-methoxy-phen-yl)acrylate.

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure Analysis

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Crystal structure analysis provides precise geometric information, including bond lengths, bond angles, and dihedral angles, essential for molecular characterization.

Purpose of the Study:

• To elucidate the detailed crystal structure of the title compound, C18H18O5.
• To quantify the spatial arrangement of the aromatic rings and the ethyl acrylate linkage.
• To investigate intermolecular interactions, specifically hydrogen bonding, within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Geometric parameters, including dihedral angles, were precisely calculated from the diffraction data.
• Analysis of intermolecular contacts identified the presence and geometry of hydrogen bonds.

Main Results:

• The dihedral angle between the two benzene rings was determined to be 55.2(3)°.
• The ethyl acrylate linkage was found to be planar, with dihedral angles of 21.3(3)° and 41.0(3)° relative to the hydroxy-phenyl and methoxy-phenyl rings, respectively.
• Molecules are organized into zigzag chains along the b-axis through intermolecular O-H⋯O hydrogen bonds.

Conclusions:

• The crystal structure of C18H18O5 reveals a specific non-planar conformation dictated by the relative orientation of its aromatic rings and linking group.
• Intermolecular hydrogen bonding plays a significant role in the self-assembly of molecules in the solid state, leading to a characteristic chain structure.
• The precise structural data obtained provides a foundation for further studies on the physical and chemical properties of this compound.