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The crystal structure analysis of the biologically-relevant title compound ( 1 ) shows the carbonyl-O2 and amide-H atoms to be anti, and perpendicular relationships between the carbamate residue and the pyridyl ring [dihedral angle=84.60(10)°] and between the carbamate and aryl ring [74.84(11)°]; the rings are approximately co-planar [12.07(17)°]. An intramolecular hydroxyl-O–H···N(pyridyl) hydrogen bond that closes a S(7) loop is noted. Of interest is the observation that this hydrogen bond is not found in the structure of the pyrimidinyl analogue ( 2 ) which was characterised as a monohydrate, i.e.  2 ·H 2 O, in an earlier study. Density-functional theory calculations show the observed conformation in  1  is 2.0 kcal/mol more stable than the conformation where the intramolecular hydrogen bond is absent. This energy difference reduces to ca 0.5 kcal/mol in the case of  2 . The differences in molecular conformations found for  1  and  2  are therefore ascribed to the dictates of overall molecular packing, in particular due to the influence of lattice water in  2 ·H 2 O.

zeitschrift für kristallographie - crystalline materials

Crystallographic and computational study of  t -butyl  N -[3-hydroxy-1-phenyl-4-(pyridin- 2-ylsulfanyl)butan-2-yl]carbamate and its pyrimidin-2-yl analogue