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4-(2,5-Dihexyl-oxyphen-yl)benzoic acid
Hong Li1, Lu Zhang, Yan-Qi Liu
1School of Food and Biological Engineering, Zhengzhou University of Light Industry, Zhengzhou 450002, People's Republic of China.
Summary
This study details the crystal structure of a C(25)H(34)O(4) compound, revealing specific n-hexyl chain conformations and benzene ring orientations. Hydrogen bonds form dimers in the crystal lattice, influencing molecular arrangement.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding molecular conformation and packing is crucial for predicting material properties.
- Crystal structure analysis provides fundamental insights into intermolecular interactions.
Purpose of the Study:
- To elucidate the detailed crystal structure of the title compound C(25)H(34)O(4).
- To characterize the conformational behavior of n-hexyl chains and the spatial arrangement of benzene rings.
- To identify and describe intermolecular interactions within the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the three-dimensional molecular structure.
- Analysis of bond lengths, bond angles, and dihedral angles provided conformational information.
- Hydrogen bonding and crystal packing were investigated through crystallographic analysis.
Main Results:
- The crystal structure of C(25)H(34)O(4) was successfully determined.
- One n-hexyl chain exhibited an all-trans conformation, while the other showed positional disorder.
- A dihedral angle of 44.5° was observed between the two benzene rings.
- Intermolecular O-H⋯O hydrogen bonds were identified, leading to the formation of dimeric units.
Conclusions:
- The study provides precise structural data for C(25)H(34)O(4), highlighting conformational flexibility in alkyl chains.
- The observed benzene ring twist and hydrogen bonding patterns offer insights into crystal engineering and molecular assembly.
- These findings contribute to the understanding of structure-property relationships in organic crystalline materials.
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