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    Summary

    This study details the molecular structure of C(11)H(14)BrNO, revealing a twist between its amide group and benzene ring. Crystal analysis shows molecules forming chains via hydrogen bonds, with disordered methyl groups.

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    Area of Science:

    • Crystallography
    • Organic Chemistry
    • Molecular Structure Analysis

    Background:

    • Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
    • The specific conformation of functional groups, such as amides and aromatic rings, influences molecular interactions and crystal packing.

    Purpose of the Study:

    • To elucidate the detailed molecular structure of the compound C(11)H(14)BrNO.
    • To investigate the intermolecular interactions and crystal packing in the solid state.
    • To characterize the conformational preferences of the amide and benzene moieties.

    Main Methods:

    • Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
    • Analysis of torsion angles characterized the conformation of the molecule.
    • Hydrogen bond analysis identified intermolecular interactions.

    Main Results:

    • A significant twist (torsion angle of -31.2°) was observed between the amide group's mean plane and the benzene ring.
    • Intermolecular N-H⋯O and C-H⋯O hydrogen bonds were identified, leading to the formation of molecular chains along the [100] direction.
    • The methyl group exhibited positional disorder, with hydrogen atoms occupying two sites of equal occupancy.

    Conclusions:

    • The crystal structure of C(11)H(14)BrNO is characterized by a non-planar conformation at the amide-benzene linkage.
    • Hydrogen bonding plays a key role in organizing the molecules into extended chain structures in the crystal lattice.
    • The observed structural features provide insights into the solid-state behavior and potential intermolecular interactions of this compound.