3-Hydr-oxy-3-phenyl-isoindolin-1-one 0.33-hydrate

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the crystal structure of organic compounds is crucial for predicting their physical and chemical properties.
• 3-hydroxy-3-phenyl-isoindolin-1-one (HPIO) is a molecule with potential applications in various chemical fields.
• Hydrated forms of organic compounds can exhibit different structural and reactive characteristics compared to their anhydrous counterparts.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(14)H(11)NO(2)·0.33H(2)O.
• To analyze the molecular conformations and intermolecular interactions within the crystal lattice.
• To characterize the hydrogen bonding network contributing to the overall crystal structure.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of bond lengths, bond angles, and torsion angles to describe molecular geometry.
• Identification and analysis of hydrogen bonds (O-H⋯O, N-H⋯O, C-H⋯O) using crystallographic data.

Main Results:

• The asymmetric unit contains three independent 3-hydroxy-3-phenyl-isoindolin-1-one (HPIO) molecules and one water molecule.
• The HPIO molecules exhibit variations in the orientation of the hydroxy and phenyl groups at the 3-position.
• The dihydro-isoindolin-1-one ring system is largely planar, with minor deviations observed.
• A three-dimensional network is formed through extensive intermolecular hydrogen bonding interactions.

Conclusions:

• The crystal structure of HPIO hydrate has been successfully determined.
• The observed variations in HPIO molecular orientations highlight conformational flexibility within the crystal.
• The hydrogen bonding network plays a significant role in stabilizing the crystal structure and influencing molecular packing.