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Updated: Jun 1, 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-Methyl-3,5-bis-(3-methyl-phen-yl)benzene
Dong-Guo Xia1, Ke-Wei Lei, Jie Li
1State Key Lab. Base of Novel Functional Materials and Preparation Science Institute of Solid Materials Chemistry, Faculty of Materials Science and Chemical Engineering, Ningbo University, Ningbo 315211, People's Republic of China.
This study analyzes the molecular structure of C(21)H(20), revealing specific dihedral angles between benzene rings. Crystal packing is influenced by weak pi-pi stacking interactions.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding molecular geometry is crucial for predicting material properties.
- Benzene ring interactions influence crystal lattice formation and stability.
Purpose of the Study:
- To determine the precise dihedral angles in the C(21)H(20) compound.
- To investigate the role of intermolecular forces in the crystal packing of C(21)H(20).
Main Methods:
- Single-crystal X-ray diffraction was employed to analyze the molecular structure.
- Analysis of crystallographic data to determine bond lengths, angles, and intermolecular interactions.
Main Results:
- The dihedral angles between the central and outer benzene rings were measured as 21.43(6)° and 31.70(4)°.
- Weak pi-pi stacking interactions were identified as a stabilizing factor in the crystal packing.
- The centroid-centroid distance for pi-pi stacking was determined to be 3.843(3) Å.
Conclusions:
- The determined dihedral angles provide precise structural information for C(21)H(20).
- Pi-pi stacking interactions play a significant role in the observed crystal packing, influencing molecular arrangement and stability.
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