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Structure and Nomenclature of Ethers02:28

Structure and Nomenclature of Ethers

Structure and Bonding
Ethers are organic compounds with an ether functional group which is characterized by an oxygen atom connected to two — identical or different — alkyl, aryl, or vinyl groups. The C–O–C linkage in dimethyl ether — the simplest ether — has an approximately tetrahedral bond angle of 110.3 degrees. The oxygen atom is sp3- hybridized, with the C–O distance being about 140 pm.
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(E)-1-{4-[Bis(4-bromo-phen-yl)meth-yl]piperazin-1-yl}-3-(4-methyl-phen-yl)prop-2-en-1-one.

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    Acta Crystallographica. Section E, Structure Reports Online
    |March 14, 2012
    PubMed
    Summary
    This summary is machine-generated.

    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.

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    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.