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Título: | Crystallization of an achiral cyclohexanone ethylene ketal in enantiomorphs and determination of the absolute structure |
Autor: | Graus, Sara; Tejedor, Rosa M. CSIC ORCID; Uriel, Santiago CSIC ORCID; Serrano, José Luis CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Fecha de publicación: | 2010 | Editor: | American Chemical Society | Citación: | Journal of the American Chemical Society 132(23): 7862-7863 (2010) | Resumen: | The 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. | URI: | http://hdl.handle.net/10261/52556 | DOI: | 10.1021/ja1025062 | Identificadores: | doi: 10.1021/ja1025062 issn: 0002-7863 e-issn: 1520-5126 |
Aparece en las colecciones: | (ICMA) Artículos |
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