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Preparation of Contiguous Bisaziridines for Regioselective Ring-Opening Reactions
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Published on: July 28, 2022

Methyl-ene bis-(dithio-benzoate).

Yao-Ren Liang, Hung-Chun Tong, Yih-Hsing Lo

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

    This study details the crystal structure of a compound featuring two phenyl-dithio-carboxylate units linked by a methylene group. The central S-CH(2)-S angle is notably larger than tetrahedral, and the absolute structure could not be definitively determined.

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    Palladium N-Heterocyclic Carbene Complexes: Synthesis from Benzimidazolium Salts and Catalytic Activity in Carbon-carbon Bond-forming Reactions

    Published on: July 30, 2017

    Area of Science:

    • Crystallography
    • Organic Chemistry
    • Chemical Structure Analysis

    Background:

    • Dithio-carboxylate compounds exhibit diverse structural motifs and chemical properties.
    • Understanding the spatial arrangement of atoms in organic molecules is crucial for predicting their reactivity and applications.

    Purpose of the Study:

    • To elucidate the crystal structure of the title compound, C(15)H(12)S(4).
    • To analyze key bond angles and dihedral angles within the molecule.
    • To assess the possibility of determining the absolute structure using crystallographic data.

    Main Methods:

    • Single-crystal X-ray diffraction was employed to determine the molecular structure.
    • Analysis of bond lengths, bond angles, and dihedral angles.
    • Refinement of the Flack parameter to assess absolute structure determination.

    Main Results:

    • The compound consists of two phenyl-dithio-carboxylate units bridged by a methylene carbon atom.
    • A twofold rotation axis bisects the central methylene group.
    • The S-CH(2)-S angle was found to be 116.9(5)°, significantly deviating from ideal tetrahedral geometry.
    • The dihedral angle between the two phenyl rings is 68.2(1)°.
    • The refined Flack parameter (0.2(3)) was insufficient for unambiguous absolute structure determination.

    Conclusions:

    • The crystal structure of C(15)H(12)S(4) reveals a unique arrangement with an expanded central S-CH(2)-S angle.
    • The molecular geometry, including phenyl ring orientation, has been characterized.
    • Further methods may be required to definitively establish the absolute stereochemistry of the compound.