3-(4-Pyrid-yl)benzoic acid
1Department of Biology, Dezhou University, Dezhou Shandong 253023, People's Republic of China.
Summary
This study reveals the non-planar structure of a C(12)H(9)NO(2) molecule, detailing specific dihedral angles between its rings. The research also describes how hydrogen bonds form crystal structures, linking molecules into chains.
Area of Science:
- Organic Chemistry
- Crystallography
- Molecular Structure
Background:
- Understanding molecular geometry is crucial for predicting chemical properties and interactions.
- Crystallography provides detailed insights into the three-dimensional arrangement of atoms in solid-state compounds.
- Non-planarity in organic molecules can significantly influence their reactivity and physical characteristics.
Purpose of the Study:
- To elucidate the precise three-dimensional molecular structure of the title compound, C(12)H(9)NO(2).
- To investigate the intermolecular interactions, specifically hydrogen bonding, within the crystal lattice.
- To characterize the dihedral angles between the aromatic rings and the orientation of the carboxyl group.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Geometric parameters, including bond lengths, bond angles, and dihedral angles, were analyzed.
- Intermolecular interactions were identified and characterized through crystallographic analysis.
Main Results:
- The molecule C(12)H(9)NO(2) exhibits a non-planar conformation, with a dihedral angle of 32.14(7)° between the benzene and pyridine rings.
- The carboxyl group is twisted by 11.95(10)° relative to the benzene ring.
- Infinite chains of molecules are formed along the c axis through intermolecular O-H⋯N hydrogen bonds.
Conclusions:
- The determined non-planar structure and specific dihedral angles provide fundamental data for the title compound.
- The identified hydrogen bonding network highlights the role of intermolecular forces in dictating crystal packing and supramolecular assembly.
- This structural information is essential for understanding the compound's physical properties and potential applications in materials science or medicinal chemistry.
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