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J Am Chem Soc. 2001 Sep 19;123(37):8961-6.

Determining absolute configuration in flexible molecules: a case study.

Author information

1
Department of Chemistry, Princeton University, Princeton, NJ 08544, USA.

Abstract

Assigning absolute configuration of molecules continues to be a major problem. Determining absolute configuration in conformationally flexible systems is challenging, even for experts. Here, we present a case study in which we use a combination of molecular modeling, solution NMR, and X-ray crystallography to illustrate why it is difficult to use solution methods alone for configuration assignment. For the case examined, a comparison of calculated and experimental optical rotatory dispersion (ORD) data provides the most straightforward way to assign the absolute configuration.

PMID:
11552802
[Indexed for MEDLINE]

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