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Crystallization of an achiral cyclohexanone ethylene ketal in enantiomorphs and determination of the absolute structure

AuthorsGraus, Sara; Tejedor, Rosa M.; Uriel, Santiago; Serrano, José Luis; Alkorta, Ibon ; Elguero, José
Issue Date2010
PublisherAmerican Chemical Society
CitationJournal of the American Chemical Society 132(23): 7862-7863 (2010)
AbstractThe achiral 4-methoxy-4-(p-methoxyphenyl)-cyclohexanone ethylene ketal (1) resolves spontaneously. The crystal structure is solved in chiral spatial group P2(1). Because compound 1 is composed of only light atoms (C, H, O) it is not possible to determine its absolute structure configuration. An efficient procedure for the absolute structure configuration determination of flexible molecules containing only light atoms is proposed, based on the combination of X-ray diffraction, solid-state VCD, and DFT calculations. © 2010 American Chemical Society.
Identifiersdoi: 10.1021/ja1025062
issn: 0002-7863
e-issn: 1520-5126
Appears in Collections:(ICMA) Artículos
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