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Updated: May 10, 2026
06:46
Facile Preparation of (2Z,4E)-Dienamides by the Olefination of Electron-deficient Alkenes with Allyl Acetate
Published on: June 21, 2017
(E,E,E)-1,6-Bis(4-chloro-phen-yl)hexa-1,3,5-triene
1Departmemt of Chemistry, Xinzhou Teachers University, Xinzhou, Shanxi 030006, People's Republic of China.
Summary
This study details the crystal structure of a C18H14Cl2 molecule, revealing a planar hexatriene chain and specific torsion angles. Molecular geometry and intermolecular distances were precisely determined.
Area of Science:
- Crystallography
- Organic Chemistry
- Molecular Structure Analysis
Background:
- Understanding the precise three-dimensional arrangement of atoms in organic molecules is crucial for predicting their chemical and physical properties.
- Detailed structural analysis provides fundamental data for fields ranging from materials science to drug design.
Purpose of the Study:
- To elucidate the crystal structure of the title molecule, C18H14Cl2.
- To characterize the planarity of the hexatriene chain and the torsion angle between the chain and the benzene ring.
- To determine the shortest intermolecular distance between chlorine atoms in the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of atomic coordinates and bond parameters provided insights into the molecule's geometry.
- Intermolecular interactions were assessed by calculating the shortest distances between specific atoms.
Main Results:
- The C18H14Cl2 molecule was found to lie about an inversion center.
- The hexatriene chain exhibited planarity, with a maximum deviation of 0.0001(17) Å.
- A significant torsion angle of -168.49(17)° was observed at the single bond connecting the hexatriene chain to the benzene ring.
- The shortest intermolecular distance between chlorine atoms was measured to be 4.0785(11) Å.
Conclusions:
- The crystal structure of C18H14Cl2 has been successfully determined.
- The molecule adopts a specific conformation with a planar hexatriene unit and a near-anti-periplanar orientation of the benzene ring relative to the chain.
- The determined intermolecular Cl-Cl distance provides insight into crystal packing and potential intermolecular interactions.
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