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Updated: May 24, 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)-1-{4-[Bis(4-bromo-phen-yl)meth-yl]piperazin-1-yl}-3-(4-methyl-phen-yl)prop-2-en-1-one
Acta Crystallographica. Section E, Structure Reports Online
|March 14, 2012
Summary
This study details the molecular structure of a novel organic compound, C(27)H(26)Br(2)N(2)O. Key findings include the piperazine ring conformation and the spatial arrangement of its bromo-benzene substituents.
Area of Science:
- Organic Chemistry
- Crystallography
- Molecular Structure
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
- Piperazine derivatives are important scaffolds in medicinal chemistry and materials science.
- Detailed structural analysis provides fundamental insights into molecular behavior.
Purpose of the Study:
- To elucidate the precise three-dimensional structure of the title compound, C(27)H(26)Br(2)N(2)O.
- To characterize the conformation of the piperazine ring and the orientation of substituents.
- To investigate intermolecular interactions within the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- The conformation of the piperazine ring was analyzed.
- Intermolecular interactions, specifically C-H⋯O hydrogen bonds, were identified and characterized.
Main Results:
- The piperazine ring adopts a chair conformation with equatorial N-C bonds.
- The C=C double bond exhibits an E configuration.
- A dihedral angle of 83.0(4)° was observed between the two bromo-benzene rings.
- Inversion dimers formed via C-H⋯O hydrogen bonds create R(2)(2)(10) loops in the crystal structure.
Conclusions:
- The crystal structure of C(27)H(26)Br(2)N(2)O has been fully determined.
- The specific conformational preferences and intermolecular interactions provide a basis for understanding the solid-state properties of this compound.
- This structural data can inform future synthetic modifications and applications of related molecules.
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