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Updated: May 19, 2026

Efficient Synthesis of Polyfunctionalized Benzenes in Water via Persulfate-promoted Benzannulation of α,β-Unsaturated Compounds and Alkynes
Published on: December 16, 2019
1-[(3-Benz-yloxy-2-nitro-phen-oxy)meth-yl]benzene
This study details the crystal structure of C(20)H(17)NO(4), revealing two independent molecules with distinct dihedral angles between benzene rings. Intermolecular interactions, including hydrogen bonds and pi-pi stacking, form a 3D network.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- The crystal structure of organic compounds provides fundamental insights into their physical and chemical properties.
- Understanding molecular arrangements is crucial for designing new materials with specific functionalities.
- Dihedral angles and intermolecular interactions dictate the overall supramolecular architecture.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(20)H(17)NO(4).
- To analyze the conformational differences between crystallographically independent molecules.
- To investigate the intermolecular interactions governing the crystal packing.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of dihedral angles between aromatic rings was performed.
- Identification and characterization of intermolecular interactions, including hydrogen bonds and pi-pi stacking, were conducted.
Main Results:
- The asymmetric unit contains two crystallographically independent molecules of C(20)H(17)NO(4).
- Significant differences in dihedral angles between benzene rings were observed between the two molecules.
- The crystal structure is characterized by an inversion dimer linked by C-H⋯O hydrogen bonds and further stabilized by C-H⋯π and π-π interactions, forming a 3D network.
Conclusions:
- The crystal structure of C(20)H(17)NO(4) exhibits conformational polymorphism in the solid state.
- Intermolecular hydrogen bonding and pi-pi interactions play a significant role in stabilizing the crystal lattice.
- The detailed structural analysis provides a basis for understanding the structure-property relationships of this compound.
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