Diphenyl (isopropyl-amido)-phosphate

Area of Science:

• Crystallography
• Inorganic Chemistry
• Materials Science

Background:

• Understanding the three-dimensional arrangement of atoms in chemical compounds is crucial for predicting their properties and reactivity.
• Crystal structure analysis provides fundamental insights into molecular interactions and solid-state behavior.

Purpose of the Study:

• To determine and characterize the crystal structure of the title compound, C15H18NO3P.
• To investigate the coordination environment around the phosphorus atom and intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to collect diffraction data.
• The crystal structure was solved and refined using standard crystallographic software.

Main Results:

• The phosphorus atom is situated in a distorted tetrahedral P(O)(O)2N coordination environment, with bond angles ranging from 98.16(6)° to 115.82(6)°.
• Adjacent molecules are interconnected through N-H⋯O=P hydrogen bonds, forming chains parallel to the b axis.
• The methyl groups exhibit positional disorder with a site occupancy ratio of 0.677(14):0.323(14).
• The crystal was identified as a non-merohedral twin, with a refined minor component of 22.31(4)%.

Conclusions:

• The study provides a detailed structural characterization of C15H18NO3P, highlighting its unique coordination geometry and hydrogen bonding network.
• The observed molecular arrangement and disorder offer insights into the packing forces and potential solid-state properties of this compound.