2001
DOI: 10.1107/s0108768100019121
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Structure of β-trimyristin and β-tristearin from high-resolution X-ray powder diffraction data

Abstract: The crystal structures of beta-1,2,3-tritetradecanoylglycerol (beta-trimyristin or beta-MMM) and beta-1,2,3-trioctadecanoylglycerol (beta-tristearin or beta-SSS) have been determined from high-resolution synchrotron X-ray powder diffraction data. Grid search and Rietveld refinement have been used to determine and refine the structure, respectively. Both substances crystallize in space group P1; with Z = 2. The unit-cell parameters for beta-MMM are a = 12.0626 (6), b = 41.714 (1), c = 5.4588 (3) A, alpha = 73.3… Show more

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Cited by 52 publications
(44 citation statements)
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“…To ensure two full MMM molecules within the unit cell, the transformed fractional coordinates x′, y′, and z′ must be used: x′ = z + 1/2, y ′ = x + 1/2, and z′ = y (first molecule) and x′ = 1/2 − z, y′ = 1/2−x, and z′ = 1 − y (second molecule), where x, y, and z are the fractional coordinates reported by van Langevelde et al 30 In the next step, the macroscopic scattering cross section (dΣ/dΩ) of the measured SAXS pattern can be fitted by a linear combination of the simulated scattering patterns (dΣ/ dΩ) i including a constant background term A > 0,…”
Section: ■ Theoretical Methodsmentioning
confidence: 99%
“…To ensure two full MMM molecules within the unit cell, the transformed fractional coordinates x′, y′, and z′ must be used: x′ = z + 1/2, y ′ = x + 1/2, and z′ = y (first molecule) and x′ = 1/2 − z, y′ = 1/2−x, and z′ = 1 − y (second molecule), where x, y, and z are the fractional coordinates reported by van Langevelde et al 30 In the next step, the macroscopic scattering cross section (dΣ/dΩ) of the measured SAXS pattern can be fitted by a linear combination of the simulated scattering patterns (dΣ/ dΩ) i including a constant background term A > 0,…”
Section: ■ Theoretical Methodsmentioning
confidence: 99%
“…Then these three are followed by the first powder structures 14-14-14 and SSS (Van Langevelde, 2001c), and a number of odd-odd-odd structures (Van Langevelde, 2001d;Helmholdt et al, 2002), also from powder data. The crystal structure of b-SSS is shown in Fig.…”
Section: Molecular Models For Cocoa-butter and Butter From Crystal Stmentioning
confidence: 99%
“…Table 1 Experimental and structural details of the structure refinement of -2 structures of symmetric TAG molecules. Langevelde et al, 2001a). The molecules are packed in symmetry-related pairs with the seats of the chairs facing each other, with an inversion point in-between the seats.…”
Section: Indexing Model Building Structure Determination and Refinementioning
confidence: 99%
“…The monoacid (n n n) class of TAGs has been studied in most detail, using single-crystal data (n = 10, Jensen & Mabis, 1966;n = 12, Larsson, 1965;Gibon et al, 1984; n = 16, van Langevelde et al, 1999) as well as high-resolution synchrotron powder diffraction (HR-SPD) data (n = 14, 18; van Langevelde et al, 2001a; n = 13, van Langevelde et al, 2001b;n = 15, 17, 19;Helmholdt et al, 2002) and confirmed earlier postulations of the packing of this type of polymorph (Lutton, 1971(Lutton, , 1972de Jong & van Soest, 1978). The singlecrystal packing of the (n n n) analogue EEE 1 (Culot et al, 2000) is also in accordance with this result.…”
Section: Introductionmentioning
confidence: 99%