Diphenyl (methyl-amido)-phosphate

Area of Science:

• Crystallography
• Molecular structure determination
• Chemical bonding

Background:

• Understanding the spatial arrangement of atoms and bonds in organic molecules is crucial for predicting chemical reactivity and physical properties.
• Phosphorus-containing organic compounds exhibit diverse structures and applications, necessitating detailed structural analysis.

Purpose of the Study:

• To elucidate the precise three-dimensional molecular structure of the title compound, C(13)H(14)NO(3)P.
• To investigate the orientation of key functional groups, specifically the N-H and P=O bonds.
• To characterize intermolecular interactions within 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 intermolecular contacts was performed.

Main Results:

• The N-H bond was found to be syn-oriented relative to the P=O bond.
• The nitrogen atom exhibited a deviation from planarity, with the sum of its bond angles being 353.3°.
• The phosphorus atom displayed a distorted tetrahedral coordination, with bond angles ranging from 93.96(5)° to 116.83(6)°.
• Molecules formed centrosymmetric dimers via intermolecular P=O⋯H-N hydrogen bonds in the crystal.

Conclusions:

• The structural analysis provides a detailed understanding of the bonding and spatial arrangement within C(13)H(14)NO(3)P.
• The observed intermolecular hydrogen bonding dictates the packing and supramolecular assembly in the solid state.
• This structural data serves as a foundation for further studies on the compound's properties and potential applications.