6,7-Diphenyl-5-thia-7-aza-spiro-[2.6]nonan-8-one 5,5-dioxide

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Understanding the solid-state structure of organic compounds is crucial for predicting their physical and chemical properties.
• Racemic mixtures often exhibit complex crystallographic behaviors due to the presence of both enantiomers.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C19H19NO3S.
• To investigate the intermolecular interactions governing the packing of these molecules in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of the crystal structure included identifying hydrogen bonds, C-H···π interactions, and parallel-reciprocal interactions.

Main Results:

• The compound crystallizes in space group P, with two homochiral molecules in the asymmetric unit.
• The seven-membered ring adopts a pucker-chair conformation in both molecules.
• The extended structure is stabilized by C-H⋯O hydrogen bonds, C-H⋯π interactions, and parallel-reciprocal interactions between molecules.

Conclusions:

• The crystal structure of the racemic compound C19H19NO3S has been determined.
• Various intermolecular interactions play a significant role in the self-assembly and structural organization of the molecules in the crystal lattice.