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Updated: Jun 5, 2026
14:18
A Strategy for Sensitive, Large Scale Quantitative Metabolomics
Published on: May 27, 2014
2-(4-Isopropyl-benzylidene)propanoic acid.
Acta Crystallographica. Section E, Structure Reports Online
|January 5, 2011
Summary
The study reveals that two molecules of C(13)H(16)O(2) form dimers via hydrogen bonding, creating specific ring structures. These molecules exhibit distinct dihedral angles between their functional groups.
Area of Science:
- Crystallography
- Molecular Chemistry
Background:
- The asymmetric unit contains two molecules of the title compound, C(13)H(16)O(2).
- Understanding molecular interactions and conformations is crucial in chemical research.
Purpose of the Study:
- To elucidate the crystal structure and intermolecular interactions of C(13)H(16)O(2).
- To analyze the hydrogen bonding network and conformational differences between the two molecules in the asymmetric unit.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the crystal structure.
- Analysis of hydrogen bonding (O-H⋯O and C-H⋯O) and dihedral angles was performed.
Main Results:
- The two molecules form dimers through O-H⋯O hydrogen bonds, generating R(2)(2)(8) rings.
- Intermolecular C-H⋯O hydrogen bonds create five-membered rings involving carboxylate oxygen atoms.
- Significant differences in dihedral angles (e.g., between carboxylate and isopropyl groups) were observed between the two molecules.
Conclusions:
- The crystal structure of C(13)H(16)O(2) is characterized by dimer formation through hydrogen bonding.
- Conformational variability exists between the two molecules within the asymmetric unit.
- No intermolecular π-π interactions were detected in the crystal lattice.
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