1-(6-Fluoro-1,3-benzothia-zol-2-yl)-3-phenyl-1H-pyrazole-4-carbaldehyde.

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the solid-state structure of organic molecules is crucial for predicting their properties.
• Fluorinated organic compounds exhibit unique electronic and physical characteristics.
• Pyrazole and benzothiazole moieties are common in pharmaceuticals and functional materials.

Purpose of the Study:

• To elucidate the crystal structure of the title compound C(17)H(10)FN(3)OS.
• To analyze the molecular conformation and intermolecular interactions within the crystal lattice.
• To provide foundational data for potential applications of this fluorinated compound.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• The asymmetric unit was analyzed to identify crystallographically independent molecules.
• Dihedral angles and intermolecular interactions (π-π stacking, C-H⋯π) were quantified.

Main Results:

• The asymmetric unit contains two crystallographically independent molecules of C(17)H(10)FN(3)OS.
• Distinct dihedral angles were observed between the pyrazole ring, benzothiazole system, and phenyl ring in each molecule.
• Weak π-π interactions and C-H⋯π interactions were identified as the primary intermolecular forces in the crystal.

Conclusions:

• The study provides a detailed structural characterization of the title compound.
• The observed molecular conformations and intermolecular interactions offer insights into the compound's solid-state behavior.
• This structural data can inform future research on related fluorinated heterocyclic compounds.