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Fleroxacin hydrochloride hydrate
Xiang-Jun Zheng1, Hui-Chun Zhao, Lin-Pei Jin
1Department of Chemistry, Beijing Normal University, Beijing 100875, People's Republic of China.
Summary
This study details the crystal structure of a fluoroquinolone derivative, revealing specific molecular arrangements and bonding interactions critical for its chemical properties.
Area of Science:
- Medicinal Chemistry
- Crystallography
- Organic Chemistry
Background:
- Fluoroquinolones are a class of synthetic antibacterial agents.
- Understanding the precise three-dimensional structure of drug molecules is essential for optimizing their efficacy and safety.
Purpose of the Study:
- To elucidate the crystal structure of 4-[3-carboxy-6,8-difluoro-1-(2-fluoroethyl)-1,4-dihydro-4-oxo-7-quinolyl]-1-methylpiperazinium chloride hydrate.
- To identify key structural features and intermolecular interactions influencing the compound's properties.
Main Methods:
- Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.
- Analysis of bond lengths, bond angles, and intermolecular contacts was performed.
Main Results:
- The quinoline core and most substituents were found to be coplanar, with the fluoroethyl group deviating from this plane.
- The piperazinium moiety adopted a chair conformation.
- Significant pi-pi stacking interactions between quinoline rings and both intra- and intermolecular hydrogen bonds were observed in the crystal lattice.
Conclusions:
- The determined crystal structure provides detailed insights into the spatial arrangement of atoms and functional groups.
- Observed intermolecular interactions, such as pi-pi stacking and hydrogen bonding, are crucial for crystal packing and may influence the compound's solid-state properties and biological activity.