10-Ethynyl-2,3,6,6a,9,10-hexa-hydro-1H-6,9-methano-pyrrolo[2,1-i][2,1]benzo-thia-zol-10-ol 5,5-dioxide

Area of Science:

• Crystallography
• Molecular structure analysis
• Supramolecular chemistry

Background:

• Understanding molecular interactions is key to predicting material properties.
• Crystal engineering relies on detailed analysis of intermolecular forces.
• The specific compound's properties were previously uncharacterized in solid-state.

Purpose of the Study:

• To elucidate the crystal structure of the title compound (C13H15NO3S).
• To identify and characterize hydrogen bonding and other intermolecular interactions.
• To describe the resulting supramolecular architecture in the solid state.

Main Methods:

• Single-crystal X-ray diffraction analysis.
• Analysis of intra- and intermolecular hydrogen bonds.
• Investigation of weak C-H···O interactions and their role in crystal packing.

Main Results:

• The crystal structure reveals a sole classical O-H⋯N intramolecular hydrogen bond.
• Pairs of molecules form centrosymmetric dimers linked by weak C-H⋯O interactions.
• These dimers further assemble into two-dimensional sheets parallel to the (101) plane.

Conclusions:

• The crystal packing is dominated by a combination of intramolecular and weak intermolecular interactions.
• The observed 2D sheet structure provides a basis for understanding the compound's solid-state behavior.
• This structural insight contributes to the broader field of crystal engineering and supramolecular chemistry.