Studies on crystal structure of inclusion chiral crystal of (R)-ethyl-2-pyridyl sulfoxide with (4R,5R)-TADDOL

The synthesis and crystal structure of 1 : 1 inclusion chiral crystal forme d from (R)-ethyl-2-pyridyl sulfoxide with (4R, 5R)-alpha, alpha, alpha',alp ha'-tetraalyl-1, 3-dioxolane-4, 5-dimethanol(TADDOL) were reported here. Th e crystal belongs to monoclinic, space group P2(1), a = 0.970 1(2) nm, b = 0.995 3(2) nm, c = 1.739 2(2) nm; beta = 92.079 degrees (14), V = 1.678 1(5 ) nm(3), M-r = 621.76, Z = 2, D-c = 1.230 g/cm(3). The final refinement con verges to R = 0.053 1 and R-w2 = 0.077 2 for 2 335 observed independent ref lections. Flack value is 0.1 (2). There is an intermolecular hydrogen bond in the inclusion crystal. Chiral TADDOL and ethyl-2-pyridyl sulfoxide(1) ca n be recognized each other in the inclusion crystal. Moreover, sulfoxide(1) in high enantiomeric excess was preparaed by resolution through inclusion complexation with the chiral TADDOL. The absolute configuration of (-)-ethy l-2-pyridyl sulfoxide was confirmed to be (R), which was assigned by the (R ,R) absolute configuration of the TADDOL as an internal reference.