2-(2,4-Difluoro-phen-yl)-5-nitro-pyridine.

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding molecular interactions is crucial for designing novel materials.
• Crystal structure analysis provides insights into intermolecular forces and packing arrangements.
• Fluorinated organic compounds exhibit unique electronic and physical properties.

Purpose of the Study:

• To elucidate the crystal structure and intermolecular interactions of C(11)H(6)F(2)N(2)O(2).
• To investigate the influence of functional groups (nitro, fluorine) on molecular conformation and crystal packing.
• To characterize the hydrogen bonding and pi-pi stacking interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided conformational details.
• Intermolecular interactions, including hydrogen bonds and pi-pi stacking, were identified and quantified.

Main Results:

• The title molecule, C(11)H(6)F(2)N(2)O(2), exhibits a dihedral angle of 32.57° between its benzene and pyridine rings.
• The nitro group is tilted by 12.26° relative to the pyridine ring.
• An intramolecular C-H⋯F hydrogen bond was observed, alongside intermolecular C-H⋯O and C-H⋯N hydrogen bonds.
• Molecules form columnar arrangements along the b axis due to pi-pi stacking interactions with centroid-centroid distances of 3.7457 Å.

Conclusions:

• The crystal structure is stabilized by a combination of intramolecular and intermolecular hydrogen bonds, as well as pi-pi stacking.
• The observed molecular conformation and packing arrangement are influenced by the presence of fluorine and nitro substituents.
• These findings contribute to the understanding of structure-property relationships in fluorinated heterocyclic compounds.