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Tuberostemoamide hemihydrate.

Rong-Rong Zhang, Zhi-Guo Ma, Guo-Qiang Li

    Acta Crystallographica. Section E, Structure Reports Online
    |January 6, 2012
    PubMed
    Summary
    This summary is machine-generated.

    This study details the crystal structure of tuberostemoamide hemihydrate, revealing its complex ring system and intermolecular hydrogen bonding. The findings provide insights into the compound's molecular arrangement and interactions.

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    Area of Science:

    • Crystallography
    • Organic Chemistry
    • Structural Chemistry

    Background:

    • Tuberostemoamide is a complex organic molecule with potential biological relevance.
    • Understanding its crystal structure is crucial for elucidating its properties and interactions.

    Purpose of the Study:

    • To determine and analyze the crystal structure of tuberostemoamide hemihydrate.
    • To characterize the conformations of the rings within the tuberostemoamide molecule.
    • To investigate the intermolecular interactions, including hydrogen bonding, in the crystal lattice.

    Main Methods:

    • Single-crystal X-ray diffraction was employed to obtain the crystal structure.
    • Conformational analysis of the fused ring system was performed.
    • Analysis of hydrogen bonding and other weak interactions was conducted.

    Main Results:

    • The asymmetric unit contains two tuberostemoamide molecules and one water molecule.
    • Tuberostemoamide exhibits a spirocyclic structure comprising a seven-membered ring (A) and three five-membered rings (B, C, D).
    • Ring A adopts a chair conformation, rings B and C adopt envelope conformations, and ring D is nearly planar.
    • Dihedral angles between rings C and D are approximately 75°.
    • Water molecules mediate hydrogen bonding between tuberostemoamide molecules via O-H⋯O(ketone) interactions.
    • Weak C-H⋯O interactions involving the water molecule and a heterocyclic ether oxygen were observed.

    Conclusions:

    • The crystal structure of tuberostemoamide hemihydrate has been successfully elucidated.
    • The detailed structural analysis provides a foundation for understanding the molecule's chemical behavior.
    • Intermolecular hydrogen bonding plays a significant role in the crystal packing of tuberostemoamide.