Diethyl [(4-nitrobenzamido)(phen-yl)meth-yl]phospho-nate

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.
• Crystal structure analysis provides precise details about molecular geometry, intermolecular interactions, and packing in the solid state.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C18H21N2O6P.
• To characterize the dihedral angles between aromatic rings and identify intermolecular hydrogen bonding interactions.
• To investigate the presence of disorder within the molecular structure.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• The crystal structure was analyzed to identify hydrogen bonding networks and quantify dihedral angles.
• Disorder in the ethyl group was modeled using site occupancy refinement.

Main Results:

• The dihedral angle between the benzene and phenyl rings was determined to be 85.1(2)°.
• Molecules form inversion dimers through N-H⋯O(=P) hydrogen bonds, characterized by the graph-set notation R2(2)(10).
• One ethyl group exhibits positional disorder with site occupancies of 0.746(11) and 0.254(11).

Conclusions:

• The crystal structure of C18H21N2O6P has been successfully determined, revealing specific geometric and bonding features.
• The identified hydrogen bonding network plays a significant role in the supramolecular assembly of the crystal.
• The observed disorder in the ethyl group provides insights into the conformational flexibility of the molecule in the solid state.