4,5,6,7,8,9-Hexahydro-2H-cyclo-octa[c]pyrazol-1-ium-3-olate

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding the solid-state behavior of organic compounds is crucial for predicting their physical and chemical properties.
• Zwitterionic compounds exhibit unique structural and electronic characteristics due to their internal charge separation.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C9H14N2O.
• To investigate the conformational preferences of the cyclo-octane ring within the crystal lattice.
• To identify and analyze intermolecular interactions, such as hydrogen bonding and pi-pi stacking.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional molecular structure.
• Conformational analysis was performed on the cyclo-octane ring.
• Intermolecular interactions were characterized based on crystallographic data.

Main Results:

• The title compound crystallizes in a zwitterionic form.
• The cyclo-octane ring adopts a twisted boat-chair conformation.
• Intermolecular N-H⋯O hydrogen bonds form sheet-like structures, stabilized further by pi-pi interactions with a centroid-to-centroid distance of 3.5684(8) Å.

Conclusions:

• The crystal structure of C9H14N2O is characterized by zwitterionic nature and specific conformational arrangements.
• The observed hydrogen bonding and pi-pi interactions play a significant role in stabilizing the crystal lattice.
• This detailed structural information provides insights into the solid-state behavior of this class of compounds.