1-(3,3-Dichloro-all-yloxy)-2-nitro-benzene
1Security and Environment Engineering College, Capital University of Economics and Business, Beijing 10070, People's Republic of China.
Summary
This study details the molecular structure of a dichloro-nitro-allyl compound. Key findings reveal specific dihedral angles between the benzene ring, nitro group, and dichloro-allyl fragment.
Area of Science:
- Crystallography
- Organic Chemistry
- Molecular Structure
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their chemical behavior and properties.
- Dichloro-nitro-allyl compounds represent a class of molecules with potential applications in various chemical syntheses.
Purpose of the Study:
- To elucidate the precise molecular geometry of the title compound, C(9)H(7)Cl(2)NO(3).
- To quantify the spatial relationships between the aromatic ring, the nitro functional group, and the dichloro-allyl moiety.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the atomic coordinates and bond parameters.
- Crystallographic data were analyzed to calculate key dihedral angles.
Main Results:
- The dihedral angle between the benzene ring and the nitro group plane was determined to be 50.2(1)°.
- The dihedral angle between the benzene ring and the best plane of the dichloro-allyl fragment was found to be 40.1(1)°.
Conclusions:
- The determined dihedral angles provide critical insights into the non-planar conformation of the molecule.
- These structural findings contribute to the broader understanding of structure-property relationships in substituted aromatic compounds.
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