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X-Ray study of (αS,SS/αR,SR)-1-(p-bromophenyl)ethyl t-butyl sulphoxide and conformational analysis of diastereoisomeric pairs of 1-phenylethyl t-butyl sulphoxides
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1976
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Methyl GroupPhenyl GroupDiastereoisomeric PairsEngineeringBiochemistryNatural SciencesStructure ElucidationConformational StudyOrganic ChemistryT-butyl SulphoxideMain Group ChemistryChemistryHeterocycle ChemistryMolecular ChemistryTitle CompoundChemical DerivativeConformational AnalysisBiomolecular Engineering
The title compound, C12H17BrOS, is monoclinic, space group P21/n, a= 12.87(1), b= 6.005(6), c= 17.32(2)Å, β= 90.37°Z= 4, Dm= 1.434 g cm–3. The structure was solved by the heavy-atom method and refined to an R value of 0.09. It has been shown that the bulkiest group (But) orients itself anti to the methyl group and gauche to the phenyl group. Solution phenomena (n.m.r. and o.r.d.–c.d. data) of some diastereoisomeric pairs of 1-phenylethyl t-butyl sulphoxides are best interpreted by assuming that the predominant conformations of these molecules resemble those found in X-ray crystallographic studies.