2-(4-Methyl-phen-yl)-6-nitro-1,3-benzoxazole
Roberto Centore1, Vincenzo Piccialli, Angela Tuzi
1Dipartimento di Scienze Chimiche, Università degli Studi di Napoli 'Federico II', Complesso di Monte S. Angelo, Via Cinthia, 80126 Napoli, Italy.
Summary
This study details the crystal structure of a π-conjugated benzoxazole molecule. Its approximately flat conformation and weak intermolecular interactions influence its solid-state arrangement.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Benzoxazole derivatives are important π-conjugated systems.
- Understanding molecular conformation and crystal packing is crucial for material properties.
Purpose of the Study:
- To determine the crystal structure of the title compound, C14H10N2O3.
- To analyze the molecular conformation and intermolecular interactions in the solid state.
Main Methods:
- Single-crystal X-ray diffraction was employed.
- The crystal structure was solved and refined.
Main Results:
- The molecule exhibits an approximately planar conformation with dihedral angles of 6.52° and 7.4° between the benzoxazole system and the benzene ring/nitro group.
- Weak C-H⋯O hydrogen bonds link molecules into chains parallel to the a or c axes.
- Methyl hydrogen atoms display disorder over two equally occupied sites.
Conclusions:
- The crystal structure of C14H10N2O3 reveals specific conformational preferences and intermolecular interactions.
- The observed packing motifs provide insights into the solid-state behavior of this π-conjugated benzoxazole derivative.
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