3-(Prop-2-yn-1-yl-oxy)phthalo-nitrile.

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding molecular structure and intermolecular forces is crucial in materials science.
• Benzene-1,2-dicarbonitrile derivatives offer versatile scaffolds for crystal engineering.
• The incorporation of propargyl ether moieties can influence molecular packing and properties.

Purpose of the Study:

• To elucidate the crystal structure of 3-(prop-2-yn-1-yl-oxy)benzene-1,2-dicarbonitrile.
• To investigate the intermolecular interactions governing crystal packing.
• To characterize the supramolecular assembly in the solid state.

Main Methods:

• Single-crystal X-ray diffraction analysis.
• Analysis of atomic coordinates and bond lengths/angles.
• Identification and analysis of non-covalent interactions (e.g., C-H⋯N).

Main Results:

• The 14 non-hydrogen atoms of the molecule are approximately coplanar.
• The terminal ethyne group adopts a syn conformation relative to the adjacent cyano group.
• Centrosymmetric dimers are formed via C-H⋯N interactions, leading to supramolecular tapes.

Conclusions:

• The crystal structure reveals a specific arrangement of the 3-(prop-2-yn-1-yl-oxy)benzene-1,2-dicarbonitrile molecule in the solid state.
• Intermolecular C-H⋯N interactions play a key role in directing the formation of dimers and extended supramolecular tapes.
• This structural information contributes to the understanding of crystal engineering principles for nitrile-containing compounds.