(E)-4-{2-[(4-Chloro-phen-yl)imino-meth-yl]phen-oxy}phthalonitrile
Summary
This study details the crystal structure of a novel organic compound, C(21)H(12)ClN(3)O. The research reveals intricate molecular interactions, including C-H⋯N, C-H⋯π contacts, and π-π stacking, forming a 3D network.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding the crystal packing and intermolecular interactions of organic molecules is crucial for predicting material properties.
- Phthalonitrile derivatives are known for their diverse applications, necessitating detailed structural analysis.
Purpose of the Study:
- To elucidate the crystal structure and intermolecular interactions of the title compound, C(21)H(12)ClN(3)O.
- To analyze the spatial arrangement and bonding characteristics within the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of dihedral angles, hydrogen bonding (C-H⋯N), and π-π stacking interactions was performed.
Main Results:
- The phenoxy ring exhibits significant dihedral angles (51.42° and 65.01°) with the chlorophenyl and phthalonitrile rings.
- Molecules form a 3D network through weak C-H⋯N, C-H⋯π contacts, and π-π stacking.
- Detailed analysis of phthalonitrile ring stacking revealed specific distances and slippage (3.9104 Å centroid distance, 1.626 Å slippage, 3.556 Å perpendicular distance).
Conclusions:
- The crystal structure of C(21)H(12)ClN(3)O is characterized by specific dihedral angles and a robust 3D network formed by non-covalent interactions.
- The identified intermolecular interactions provide insights into the solid-state behavior and potential applications of this phthalonitrile derivative.
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