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9-(4-Meth-oxy-phen-yl)anthracene.

V Silambarasan¹, T Srinivasan, R Sivasakthikumaran

¹CAS in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai-25, India.

Acta Crystallographica. Section E, Structure Reports Online

|March 12, 2013

Summary

This summary is machine-generated.

This study details the crystal structure of a C21H16O compound, revealing a significant dihedral angle between its anthracene and benzene rings. The structure exhibits specific π-π and C-H⋯π interactions, forming a sheet-like arrangement in the crystal lattice.

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Area of Science:

Crystallography
Organic Chemistry
Materials Science

Background:

Understanding the three-dimensional arrangement of molecules in crystals is crucial for predicting material properties.
Anthracene and benzene derivatives are common motifs in organic electronics and materials science.

Purpose of the Study:

To elucidate the detailed crystal structure of the title compound (C21H16O).
To analyze the molecular geometry, including dihedral angles and planarity.
To identify and characterize intermolecular interactions within the crystal lattice.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the molecular structure.
Analysis of bond lengths, bond angles, and torsion angles provided geometric insights.
Identification of non-covalent interactions such as π-π stacking and C-H⋯π interactions.

Main Results:

The dihedral angle between the anthracene and benzene rings was determined to be 74.3(5)°.
The anthracene system was found to be nearly planar, with a root-mean-square deviation of 0.0257 Å.
The methoxy group was observed to be in the plane of the benzene ring (torsion angle 0.5(2)°).
π-π interactions with a centroid-centroid distance of 3.9487(12) Å and C-H⋯π interactions were identified.
These interactions contribute to the formation of a crystal sheet along the a-axis.

Conclusions:

The crystal structure of C21H16O is characterized by a significant twist between the aromatic systems.
Specific intermolecular interactions dictate the packing arrangement, leading to a layered structure.
This detailed structural information is vital for understanding the compound's potential applications in materials science.