Determination of the relative configuration of a five-membered lactone from residual dipolar couplings.
Institut für Analytische Chemie, Universität Leipzig, Germany.Angewandte Chemie International Edition (impact factor: 13.45). 08/2006; 45(27):4455-60. DOI:10.1002/anie.200503247 pp.4455-60
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ABSTRACT: Residual dipolar couplings (RDCs) are important NMR-parameters for the structure determination of organic molecules. In this article we describe how RDCs can be used to effectively transfer structural information by cross-fitting the anisotropic parameters of molecules with similar overall structure. Using the example of 5--cholestan-3-one and cho-lesterol, it is possible to distinguish diastereomers of the compounds by cross-fitting with transferred alignment tensors, even when strongly reduced subsets of RDCs are used. It is also demonstrated that RDCs can be used for direct cross-fitting even in flexible parts of the molecules that are sufficiently similar in structure and dynamic behavior. The cross-fitting approach as a general tool is discussed in details.
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