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Updated: May 27, 2026
06:46
Facile Preparation of (2Z,4E)-Dienamides by the Olefination of Electron-deficient Alkenes with Allyl Acetate
Published on: June 21, 2017
(1E,4E)-1,5-Bis(thio-phen-3-yl)penta-1,4-dien-3-one
Acta Crystallographica. Section E, Structure Reports Online
|November 8, 2011
Summary
This study details the non-planar structure of a C(13)H(10)OS(2) compound, revealing molecular twists and dihedral angles. Intermolecular interactions, including C-H⋯O and C-H⋯π bonds, form a unique 3D crystal architecture.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding molecular geometry and intermolecular forces is crucial for predicting material properties.
- The specific compound C(13)H(10)OS(2) presents an interesting case for structural analysis due to its functional groups.
Purpose of the Study:
- To elucidate the three-dimensional molecular structure of the title compound C(13)H(10)OS(2).
- To investigate the nature and role of intermolecular interactions in the crystal packing of this compound.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of torsion angles and dihedral angles characterized the molecular conformation.
- Identification of non-covalent interactions such as C-H⋯O and C-H⋯π bonds was performed.
Main Results:
- The molecule C(13)H(10)OS(2) exhibits significant non-planarity with specific torsion angles around the central C(3)O and ethene residues.
- A dihedral angle of 15.45° was observed between the terminal thio-phenyl groups, confirming the non-planar conformation.
- Supramolecular arrays were formed in the ac plane via C-H⋯O interactions involving the carbonyl oxygen.
- These arrays were further linked into a 3D architecture through C-H⋯π interactions with the thio-phenyl groups.
Conclusions:
- The title compound C(13)H(10)OS(2) adopts a non-planar conformation due to internal twists.
- The crystal structure is stabilized by a combination of C-H⋯O and C-H⋯π intermolecular interactions, leading to a 3D supramolecular architecture.
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