3-Hydr-oxy-3-(methoxy-carbon-yl)penta-nedioic acid
Summary
This study details the crystal structure of a compound, revealing a nearly planar aliphatic chain and specific hydrogen bonding patterns. These interactions form sheet-like structures in the crystal lattice.
Area of Science:
- Crystallography
- Organic Chemistry
- Supramolecular Chemistry
Background:
- Understanding molecular conformation and intermolecular interactions is crucial in crystal engineering.
- Hydrogen bonding plays a significant role in dictating crystal packing and material properties.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(7)H(10)O(7).
- To analyze the molecular conformation, specifically the planarity of the aliphatic chain and its orientation relative to the methoxy-carbonyl group.
- To characterize the intermolecular interactions, including hydrogen bonding, that govern the crystal packing.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
- Analysis of bond lengths, bond angles, and dihedral angles provided insights into molecular geometry.
- Intermolecular interactions were identified and characterized using hydrogen bond analysis.
Main Results:
- The aliphatic chain in the title compound exhibits approximate planarity with a maximum deviation of 0.013 Å.
- A dihedral angle of 78.75° was observed between the aliphatic chain and the methoxy-carbonyl group.
- Molecules self-assemble into sheets parallel to the (100) plane through intermolecular O-H⋯O and C-H⋯O hydrogen bonds.
- Specific hydrogen bond ring motifs, R(2)(2)(9) and R(2)(2)(8), were identified within the sheets.
Conclusions:
- The crystal structure of C(7)H(10)O(7) is characterized by a planar aliphatic chain and specific intermolecular hydrogen bonding.
- These interactions lead to the formation of extended sheet architectures, highlighting the role of hydrogen bonds in supramolecular assembly.
- The findings contribute to the understanding of structure-property relationships in organic crystalline materials.
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