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X-ray Crystallography02:18

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
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Alaptide from synchrotron powder diffraction data.

Jan Rohlíček, Jaroslav Maixner, Richard Pažout

    Acta Crystallographica. Section E, Structure Reports Online
    |May 18, 2011
    PubMed
    Summary

    This study characterizes (8S)-8-methyl-6,9-diaza-spiro-[4.5]decane-7,10-dione, a compound with two connected rings. Its crystal structure reveals specific conformations and intermolecular hydrogen bonding, providing insights into its molecular arrangement.

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    Area of Science:

    • Organic Chemistry
    • Crystallography
    • Chemical Structure Analysis

    Background:

    • The compound (8S)-8-methyl-6,9-diaza-spiro-[4.5]decane-7,10-dione is a novel spirocyclic molecule.
    • Understanding the three-dimensional structure of organic compounds is crucial for predicting their properties and reactivity.

    Purpose of the Study:

    • To elucidate the detailed molecular structure of (8S)-8-methyl-6,9-diaza-spiro-[4.5]decane-7,10-dione.
    • To analyze the conformational preferences of the compound's ring systems.
    • To investigate the intermolecular interactions in the solid state.

    Main Methods:

    • Single crystal X-ray diffraction was employed to determine the crystal structure.
    • Conformational analysis of the piperazine-2,5-dione (DKP) and five-membered rings was performed.
    • Analysis of hydrogen bonding patterns within the crystal lattice.

    Main Results:

    • The compound features a piperazine-2,5-dione (DKP) ring and a five-membered ring fused via a spiro junction.
    • The DKP ring adopts a slight boat conformation with the methyl group in an equatorial position.
    • The five-membered ring exhibits an envelope conformation.
    • Intermolecular N-H⋯O hydrogen bonds were identified, forming chains along the c-axis.

    Conclusions:

    • The study provides a comprehensive structural characterization of (8S)-8-methyl-6,9-diaza-spiro-[4.5]decane-7,10-dione.
    • The observed conformations and hydrogen bonding patterns are key features of its solid-state structure.
    • This structural information is valuable for further research into the compound's chemical behavior and potential applications.