Crystal structure of 6-eth-oxy-pyridin-1-ium-2-olate

Area of Science:

• Crystallography
• Molecular Chemistry
• Supramolecular Chemistry

Background:

• Understanding the solid-state structure of organic compounds is crucial for predicting their physical and chemical properties.
• Pyridine derivatives are important scaffolds in medicinal chemistry and materials science.

Purpose of the Study:

• To elucidate the crystal structure and intermolecular interactions of the title compound (C7H9NO2).
• To investigate the packing arrangement and non-covalent interactions in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of intermolecular interactions, including hydrogen bonding and π-π stacking, was performed.

Main Results:

• The title compound exhibits essentially planar non-hydrogen atoms with a root-mean-square deviation of 0.032 Å.
• Molecules self-assemble into inversion dimers through N-H⋯O hydrogen bonds.
• Dimers are further stabilized by C-H⋯π interactions and weak π-π stacking between pyridine rings (centroid-centroid distance = 4.023 Å).

Conclusions:

• The crystal structure is dominated by a combination of hydrogen bonding and π-system interactions.
• The planar geometry and specific intermolecular interactions dictate the solid-state architecture of this pyridine derivative.