Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Crystal and Molecular Structure of α-Form of 2,4,6-Trimethyl-1,3,5-trithiane
Kiyotane SekidoHaruaki OnoTeruo NoguchiSakutaro Hirokawa
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1977 Volume 50 Issue 12 Pages 3149-3152


The crystal structure of α-form of 2,4,6-trimethyl-1,3,5-trithiane (α-TTA) has been determined by the X-ray method. The crystal data are a=9.768, b=12.306, c=8.521 Å, and β=116.33 °. The space group is Cc with four molecules in a unit cell. The structure was deduced from interpretation of the 3D-Patterson series, and refined by 3D-Fourier and least-squares method to the final R factor of 0.040 for 1371 reflections. The molecule has a six-membered ring where three sulfur atoms and three carbon atoms are linked alternatively, forming a chairform. Two methyl groups are in the equatorial positions and one methyl group in the axial. The mean values of the bond distances are 1.818 Å for S–C and 1.519 Å for C–Ceq. The distance is 1.541 Å for C–Cax. The mean values of the bond angles are 101.89° for C–S–C, 107.60° for S–C–Ceq, 113.25° for S–C–Cax, and 112.92° for S–C–S.

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