Paroxetine hydrochloride hemihydrate.

Area of Science:

• Crystallography
• Structural Chemistry
• Medicinal Chemistry

Background:

• The title compound, (3S-trans)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidinium chloride hemihydrate, is a complex organic salt.
• Understanding the precise three-dimensional arrangement of atoms in such compounds is crucial for elucidating their physical and chemical properties.

Purpose of the Study:

• To determine and describe the detailed crystal structure of the title compound.
• To investigate the intermolecular interactions, including hydrogen bonding, within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to analyze the crystal structure.
• The crystal structure was solved and refined to determine the atomic coordinates and bonding arrangements.

Main Results:

• The asymmetric unit contains two piperidinium cations (A and B), two chloride anions, and one water molecule.
• Specific hydrogen bonding networks were identified involving piperidinium protons, chloride anions, and the water molecule.

Conclusions:

• The crystal structure provides a precise molecular model for the title compound.
• The observed hydrogen bonding patterns offer insights into the compound's solid-state behavior and potential interactions.