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Published on: July 30, 2017
Dimethyl 4,5-dichlorobenzene-1,2-dicarboxyl-ate
1Department of Biology, Dezhou University, Dezhou 253023, People's Republic of China.
The crystal structure of a dichlorinated benzene derivative reveals specific molecular arrangements. Molecules form chains via hydrogen bonds, with distinct orientations of methoxycarbonyl groups relative to the benzene ring.
Area of Science:
- Organic Chemistry
- Crystallography
- Supramolecular Chemistry
Background:
- Understanding molecular conformation and intermolecular interactions is crucial in crystal engineering.
- Benzene derivatives with functional groups offer diverse structural possibilities.
Purpose of the Study:
- To elucidate the crystal structure and intermolecular interactions of a novel dichlorinated benzene derivative.
- To analyze the conformational preferences of methoxycarbonyl groups in the solid state.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the three-dimensional molecular structure.
- Analysis of bond lengths, angles, and intermolecular contacts was performed.
Main Results:
- The compound C(10)H(8)Cl(2)O(4) exhibits a unique crystal packing.
- Two chlorine atoms and one methoxycarbonyl group are nearly coplanar with the benzene ring.
- The second methoxycarbonyl group is oriented nearly orthogonally (84.82°) to the benzene plane.
- Nonclassical C-H⋯O hydrogen bonds facilitate the formation of molecular chains along the [011] direction.
Conclusions:
- The study provides detailed structural insights into this dichlorinated benzene derivative.
- The observed conformation and hydrogen bonding patterns influence the crystal architecture.
- This structural information can guide the design of related functional materials.
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