title: Crystallization of an achiral cyclohexanone ethylene ketal in enantiomorphs and determination of the absolute structure.
abstract: 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.
authors.affiliation: Química Orgánica, Centro Politécnico Superior-Instituto de Nanociencia de Aragón, Universidad de Zaragoza, 50015 Zaragoza, Spain.
authors.forename: Sara
authors.initials: S
authors.lastname: Graus
authors.forename: Rosa M
authors.initials: RM
authors.lastname: Tejedor
authors.forename: Santiago
authors.initials: S
authors.lastname: Uriel
authors.forename: José Luis
authors.initials: JL
authors.lastname: Serrano
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: José
authors.initials: J
authors.lastname: Elguero
mesh_terms: D000042:Absorption; D002942:Circular Dichroism; D003460:Crystallization; D003510:Cyclohexanes / Q000737:chemistry*; D003512:Cyclohexanones / Q000737:chemistry*; D004988:Ethers, Cyclic / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D013237:Stereoisomerism
chemical_list: D003510:Cyclohexanes; D003512:Cyclohexanones; D004988:Ethers, Cyclic; C036468:cyclohexanone