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3-Methyl-5-(3-phenoxy-phen-yl)cyclo-hex-2-enone
Acta Crystallographica. Section E, Structure Reports Online
|January 5, 2011
Summary
The crystal structure of a C(19)H(18)O(2) molecule reveals an envelope conformation in its cyclo-hexene ring, with all substituents in equatorial positions. This study also determined the dihedral angle between the benzene and phenyl rings and found no classical hydrogen bonds.
Area of Science:
- Organic Chemistry
- Crystallography
Background:
- Understanding the three-dimensional structure of organic molecules is crucial for predicting their chemical properties and reactivity.
- Conformational analysis provides insights into the spatial arrangement of atoms within a molecule.
Purpose of the Study:
- To elucidate the crystal structure and molecular conformation of the title compound, C(19)H(18)O(2).
- To determine the spatial relationship between the aromatic rings within the molecule.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular structure.
- Analysis of bond lengths, bond angles, and dihedral angles was performed.
Main Results:
- The cyclo-hexene ring was found to adopt an envelope conformation.
- All substituents on the cyclo-hexene ring were observed to be in equatorial positions.
- The dihedral angle between the benzene and phenyl rings was measured to be 83.75(16)°.
- No classical hydrogen bonds were identified in the crystal lattice.
Conclusions:
- The determined conformation and substituent orientation provide a detailed structural understanding of this C(19)H(18)O(2) molecule.
- The absence of classical hydrogen bonds suggests specific intermolecular interactions may dominate in the solid state.
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