title: Structures of mono-unsaturated triacylglycerols. II. The beta2 polymorph.
abstract: An improved crystal structure model has been established for the beta2 polymorph of the symmetric mono-unsaturated triacylglycerol 1,3-distearoyl-2-oleoylglycerol (SOS) and the equivalent beta-V polymorph of Ivory Coast cocoa butter. In addition, the crystal structures of the beta2 polymorphs are reported for the triacylglycerols 1,3-dipalmitoyl-2-oleoylglycerol (POP) and 1-palmitoyl-2-oleoyl-3-stearoylglycerol (POS), which are, together with SOS, the major components of cocoa butter, and that of 1-stearoyl-2-oleoyl-3-arachidoylglycerol (SOA). The existence of beta2-POS and beta2-SOA has not been previously reported in the literature. All structures have been solved from high-resolution laboratory or synchrotron powder diffraction data with the direct-space parallel-tempering program FOX and refined with the Rietveld module of GSAS. All compounds crystallize in similar monoclinic unit cells (Cc) with very long b axes (>127 A). The oleic chains are packed together and sandwiched between saturated chain layers, forming acyl-chain three-packs. An analysis of the beta2 polymorphs and beta1 polymorphs [van Mechelen et al. (2006). Acta Cryst. B62, 1121-1130] shows that they contain the same three-packs and differ only in the symmetry relation between the three-packs. The three-pack build-up provides an explanation of the mechanism of the phase transition that causes the formation of fat bloom on dark chocolate.
authors.affiliation: University of Amsterdam, HIMS/FNWI/Kristallographie, Valckenierstraat 65, 1018 XE Amsterdam, The Netherlands. janvm@science.uva.nl
authors.forename: Jan B
authors.initials: JB
authors.lastname: van Mechelen
authors.forename: Rene
authors.initials: R
authors.lastname: Peschar
authors.forename: Henk
authors.initials: H
authors.lastname: Schenk
mesh_terms: D003460:Crystallization; D005990:Glycerol / Q000031:analogs & derivatives / Q000737:chemistry; D008958:Models, Molecular; D044367:Phase Transition; D033362:Powder Diffraction; D014280:Triglycerides / Q000737:chemistry*
chemical_list: C500680:1,3-dipalmitoyl-2-oleoylglycerol; C117423:1,3-distearoyl-2-oleoylglycerol; D014280:Triglycerides; D005990:Glycerol