Residual Chemical Shift Anisotropy (RCSA): A Tool for the Analysis of the Configuration of Small Molecules

Authors

  • Dr. Fernando Hallwass,

    1. Max-Planck Institute of Biophysical Chemistry, Department of NMR-Based Structural Biology, Am Fassberg 11, 37077 Göttingen (Germany)
    2. Departamento de Química Fundamental, CCEN, Universidade Federal de Pernambuco (Brazil)
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  • Manuel Schmidt,

    1. Max-Planck Institute of Biophysical Chemistry, Department of NMR-Based Structural Biology, Am Fassberg 11, 37077 Göttingen (Germany)
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  • Han Sun,

    1. Max-Planck Institute of Biophysical Chemistry, Department of NMR-Based Structural Biology, Am Fassberg 11, 37077 Göttingen (Germany)
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  • Dr. Adam Mazur,

    1. Max-Planck Institute of Biophysical Chemistry, Department of NMR-Based Structural Biology, Am Fassberg 11, 37077 Göttingen (Germany)
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  • Dr. Grit Kummerlöwe,

    1. Institut für Organische Chemie, Karlsruher Institut für Technologie (Germany)
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  • Prof. Dr. Burkhard Luy,

    1. Institut für Organische Chemie, Karlsruher Institut für Technologie (Germany)
    2. Institut für Biologische Grenzflächen, Karlsruher Institut für Technologie (Germany)
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  • Dr. Armando Navarro-Vázquez,

    1. Departamento de Química Orgánica, Facultade de Ciencias, Universidade de Vigo (Spain)
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  • Prof. Dr. Christian Griesinger,

    Corresponding author
    1. Max-Planck Institute of Biophysical Chemistry, Department of NMR-Based Structural Biology, Am Fassberg 11, 37077 Göttingen (Germany)
    • Max-Planck Institute of Biophysical Chemistry, Department of NMR-Based Structural Biology, Am Fassberg 11, 37077 Göttingen (Germany)
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  • Dr. Uwe M. Reinscheid

    Corresponding author
    1. Max-Planck Institute of Biophysical Chemistry, Department of NMR-Based Structural Biology, Am Fassberg 11, 37077 Göttingen (Germany)
    • Max-Planck Institute of Biophysical Chemistry, Department of NMR-Based Structural Biology, Am Fassberg 11, 37077 Göttingen (Germany)
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  • We thank the DFG, which supported the research under the auspices of the Graduiertenkolleg GK 782 (to C.G.), the Heisenberg professorship LU 835/7 (to B.L.), and the Forschergruppe FOR 934 (to C.G. and B.L.). F.H. thanks the Alexander von Humboldt Foundation for the Postdoctoral fellowship. A.N.V. thanks Xunta de Galicia/FEDER for financial support (Consellería de Educación 2009/071) and Ministerio de Ciencia e Innovación for a “Ramón y Cajal” contract and financial support (CTQ2007-65310).

Abstract

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Together we are strong: A new, robust method allows the measurement of residual chemical shift anisotropies for the determination of conformation and configuration of molecules in organic solvents. The power of the method is shown by the example of estrone and 13-epi-estrone (see structures), where only the combined use of residual chemical shift anisotropies and residual dipolar couplings leads to the distinction of the two diastereomers.

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