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Preparation of a Corannulene-functionalized Hexahelicene by CopperI-catalyzed Alkyne-azide Cycloaddition of Nonplanar Polyaromatic Units
Published on: September 18, 2016
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Crystal structure of benzobi-cyclon
Gihaeng Kang1, Jineun Kim1, Hansu Lim1
1Department of Chemistry and Research Institute of Natural Sciences, Gyeongsang National University, Jinju 52828, Republic of Korea.
Acta Crystallographica. Section E, Crystallographic Communications
|February 13, 2016
Summary
This study details the crystal structure of an unclassified herbicide, C22H19ClO4S2. Molecular analysis reveals specific dihedral angles and intermolecular hydrogen bonds influencing its crystal packing.
Area of Science:
- Crystallography
- Organic Chemistry
- Chemical Engineering
Background:
- The title compound, C22H19ClO4S2, is an unclassified herbicide.
- Understanding the molecular structure and crystal packing of herbicides is crucial for their development and application.
Purpose of the Study:
- To elucidate the crystal structure of the herbicide C22H19ClO4S2.
- To analyze the molecular conformation, including dihedral angles between aromatic rings.
- To identify intermolecular interactions, such as hydrogen bonds, that govern crystal packing.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of the crystal structure involved measuring bond lengths, bond angles, and dihedral angles.
- Identification of intermolecular interactions was performed through crystallographic analysis.
Main Results:
- The systematic name of the compound is 3-(2-chloro-4-mesylbenzoyl)-4-(phenyl-sulfanyl)bicyclo-[3.2.1]oct-3-en-2-one.
- The dihedral angle between the phenyl and chloro-benzene rings was determined to be 19.9(2)°.
- Crystal structure analysis revealed the presence of C-H⋯O hydrogen bonds linking adjacent molecules.
- These hydrogen bonds result in the formation of two-dimensional networks parallel to the (011) plane.
Conclusions:
- The detailed crystal structure of the herbicide C22H19ClO4S2 has been determined.
- The observed molecular conformation and hydrogen bonding patterns provide insights into the solid-state properties of this herbicide.
- This structural information can contribute to structure-activity relationship studies and the design of new herbicidal compounds.
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