3,3,6,6-Tetra-methyl-9-(2-nitro-phen-yl)-3,4,6,7-tetra-hydro-2H-xanthene-1,8(5H,9H)-dione
Yingming Mo1, Hong-Jun Zang, Bo-Wen Cheng
1Department of Enviromental and Chemistry Engineering, Tianjin Polytechnic University, State Key Laboratory of Hollow Fiber Membrane Materials and Processes, Tianjin 300160, People's Republic of China.
This study details the molecular structure of a novel compound, C(23)H(25)NO(5). Its pyran and cyclo-hexenone rings exhibit specific conformations, with the nitro-phenyl ring nearly perpendicular to the pyran ring.
Area of Science:
- Organic Chemistry
- Crystallography
- Molecular Modeling
Background:
- Understanding the three-dimensional structure of organic molecules is crucial for predicting their chemical properties and reactivity.
- Conformational analysis provides insights into molecular stability and interactions.
Purpose of the Study:
- To elucidate the precise three-dimensional structure and conformational preferences of the title compound, C(23)H(25)NO(5).
- To analyze the spatial arrangement of the pyran, cyclo-hexenone, and nitro-phenyl rings within the molecule.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular structure.
- Conformational analysis was performed using crystallographic data.
Main Results:
- The pyran ring was found to adopt a flattened boat conformation.
- The two cyclo-hexenone rings were observed in envelope conformations.
- The 3-nitro-phenyl ring was positioned nearly perpendicular to the pyran ring, with a dihedral angle of 87.1(3)°.
Conclusions:
- The study provides a detailed structural characterization of C(23)H(25)NO(5).
- The observed conformations highlight specific steric and electronic influences within the molecule, relevant for synthetic and medicinal chemistry applications.
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