Diethyl (1-hydr-oxy-1-phenyl-ethyl)phospho-nate

Area of Science:

• Crystallography
• Organophosphorus Chemistry
• Supramolecular Chemistry

Background:

• Organophosphorus compounds are vital in various chemical applications.
• Understanding molecular geometry and intermolecular forces is key to predicting material properties.
• Hydrogen bonding plays a crucial role in crystal engineering and molecular self-assembly.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(12)H(19)O(4)P.
• To investigate the intermolecular interactions, specifically hydrogen bonding, governing its self-assembly.
• To characterize the molecular geometry and identify any disorder within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
• Analysis of hydrogen bonding networks and geometric parameters was performed.
• Disorder in ethyl groups was modeled using occupancy refinement.

Main Results:

• The title compound exhibits a distorted tetrahedral geometry around the phosphorus atom.
• Molecules self-assemble into dimers through intermolecular O-H⋯O hydrogen bonds, forming R(2)(2)(10) ring motifs.
• Significant positional disorder was observed in both ethyl substituents, with refined occupancies.

Conclusions:

• The crystal structure is stabilized by a robust hydrogen bonding network.
• The observed disorder in the ethyl groups suggests conformational flexibility.
• This structural characterization provides a foundation for further studies on related organophosphorus compounds.