1-Bromo-4-methyl-2-nitro-benzene
Ping Li1, Hai Wang, Ximan Zhang
1School of Chemistry and Chemical Engineering, TaiShan Medical University, Tai'an 271016, People's Republic of China.
This study details the crystal structure of a novel bromo-nitro-phenyl compound. Analysis reveals a specific dihedral angle between the nitro group and the phenyl ring, offering insights into molecular geometry.
Area of Science:
- Crystallography
- Organic Chemistry
- Molecular Structure
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
- Bromo-nitro-phenyl compounds are of interest due to their potential applications in materials science and medicinal chemistry.
Purpose of the Study:
- To determine the precise molecular geometry of the title compound, C(7)H(6)BrNO(2).
- To quantify the spatial relationship between the nitro group and the phenyl ring within the crystal structure.
Main Methods:
- Single-crystal X-ray diffraction was employed to analyze the crystal structure of C(7)H(6)BrNO(2).
- Crystallographic data were collected and refined to obtain precise atomic coordinates and bond parameters.
Main Results:
- The crystal structure of C(7)H(6)BrNO(2) was successfully elucidated.
- The dihedral angle between the nitro group and the phenyl ring was determined to be 14.9(11)°.
Conclusions:
- The determined dihedral angle provides a quantitative measure of the non-planarity between the nitro substituent and the phenyl core.
- This structural information contributes to the understanding of substituent effects on aromatic ring conformation in organic solids.
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