Structure of 1,2,3,4,5,6-hexa-O-acetyl-myo-inositol

• Published in: Acta crystallographica. Section C, Crystal structure communications Vol. 46 ( Pt 11); p. 2208
• Main Authors: Abboud, K A, Simonsen, S H, Voll, R J, Younathan, E S
• Format: Journal Article
• Language: English
• Published: United States 15.11.1990
• Subjects: Inositol - analogs & derivatives; Inositol - chemistry; Molecular Structure; X-Ray Diffraction
• ISSN: 0108-2701
• DOI: 10.1107/S010827019000230X

C18H24O12, Mr = 432.4, monoclinic, Cc, a = 8.996 (3), b = 20.890 (6), c = 11.872 (4) A, beta = 101.11 (2) degrees, V = 2189 (1) A3, Z = 4, Dx = 1.312 g cm-3, Mo K alpha, lambda = 0.71069 A, mu = 1.05 cm-1, F(000) = 912, T = 163 K, R = 0.041, wR = 0.0375 for 2158 reflections (Fo greater than or equal to 6 sigma magnitude of Fo). The ring is in the chair conformation 4C1 with five equatorial groups and one axial group bonded to C(2) as expected. The carbonyl bonds of the acetate groups at positions 2, 4, 5 and 6 are approximately coplanar with their respective ring C-H bonds. However, those at positions 1 and 3 are rotated towards the H(2) atom.