The X-ray crystal structure of DL-(1,3,5/2,4)-1,2,3,4-tetraacetoxy-5-(acetoxymethyl)cyclohexane.
The crystal and molecular structure of the pseudo-sugar DL-(1,3,5/2,4)-1,2,3,4-tetraacetoxy-5-(acetoxymethyl)cyclohexane ("pseudo-beta-DL-glucopyranose pentaacetate") has been determined by X-ray diffraction and statistical-phasing procedures. The data were refined to R = 0.049 and Rw = 0.054 over 1543 reflections with I greater than 3 sigma(I). The racemic crystals are monoclinic, space group P2(1)/c, a = 11.580(2), b = 8.276(1), c = 22.031(2) A, beta = 104.33(1) degrees, Dc = 1.26 g/cm3, with four molecules in the unit cell. The ring has a 4C1(D), 1C4(L) conformation, with puckering amplitude of 0.582(4) A, a pseudorotation angle of -168.35 degrees, and a gg orientation about the C-5-C-6 bond.
D002236:Carbohydrate Conformation; D005947:Glucose / Q000031:analogs & derivatives*; D008958:Models, Molecular; D014961:X-Ray Diffraction
C052107:1,2,3,4-tetraacetoxy-5-(acetoxymethyl)cyclohexane; D005947:Glucose