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Published on: June 20, 2014
4-(4-Hy-droxy-phen-yl)butan-2-one
1School of Chemistry & Chemical Engineering, Jiujiang University, Jiujiang 332005, People's Republic of China.
Summary
This study details the crystal structure of a C(10)H(12)O(2) compound, revealing a significant dihedral angle between its benzene ring and butan-2-one group. Molecules form chains via hydrogen bonds in the crystal lattice.
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.
- Crystal structure analysis provides precise details about molecular geometry, conformation, and intermolecular interactions.
- The compound C(10)H(12)O(2) represents a class of substituted aromatic ketones with potential applications in materials science and medicinal chemistry.
Purpose of the Study:
- To elucidate the precise crystal structure of the title compound, C(10)H(12)O(2).
- To determine the dihedral angle between the substituted benzene ring and the butan-2-one moiety.
- To investigate the intermolecular interactions, specifically hydrogen bonding, present in the crystalline state.
Main Methods:
- Single-crystal X-ray diffraction was employed to collect diffraction data.
- The crystal structure was solved and refined using established crystallographic software.
- Geometric parameters, including bond lengths, bond angles, and dihedral angles, were analyzed.
Main Results:
- The crystal structure of C(10)H(12)O(2) was successfully determined.
- A significant dihedral angle of 75.9(1)° was observed between the substituted benzene ring and the butan-2-one group.
- Intermolecular O-H⋯O hydrogen bonds were identified, linking molecules into chains along the crystallographic a axis.
Conclusions:
- The crystal packing of C(10)H(12)O(2) is dominated by a specific orientation between the aromatic and aliphatic substituents.
- Hydrogen bonding plays a key role in organizing the molecular assembly in the solid state.
- The detailed structural information provides a foundation for further studies on the physical and chemical properties of this compound.
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