Crystal structure of 1-meth-oxy-pyrene

Area of Science:

• Crystallography
• Solid-state chemistry
• Molecular interactions

Background:

• Understanding molecular packing and interactions is crucial for predicting material properties.
• C17H12O is a compound with potential applications in materials science.

Purpose of the Study:

• To elucidate the crystal structure of C17H12O.
• To investigate the intermolecular interactions governing crystal packing.
• To characterize the structural features, including disorder.

Main Methods:

• Single-crystal X-ray diffraction analysis was performed.
• The crystal structure was solved and refined.
• Intermolecular interactions such as pi-pi and C-H...pi interactions were analyzed.

Main Results:

• C17H12O crystallized with three independent molecules (A, B, C) in the asymmetric unit.
• Molecules self-assemble into trimers through pi-pi interactions (3.551(3)-3.977(2) Å).
• A laminar arrangement parallel to (010) is formed via C-H...pi interactions, with disorder observed in the methoxy-methyl group of molecule A.

Conclusions:

• The crystal structure of C17H12O is characterized by specific intermolecular interactions.
• Pi-pi and C-H...pi interactions play key roles in the formation of trimers and laminar arrangements.
• The observed disorder in the methoxy-methyl group provides insights into molecular flexibility within the crystal lattice.