Acta Cryst. (2008). C64, o10-o14 [ doi:10.1107/S0108270107051396 ]
Abstract: (S)-1-(Methylaminocarbonyl)-3-phenylpropanaminium chloride (S2·HCl), C10H15N2O+·Cl-, crystallizes in the orthorhombic space group P212121 with a single formula unit per asymmetric unit. (5R/S)-5-Benzyl-2,2,3-trimethyl-4-oxoimidazolidin-1-ium chloride (R3 and S3), C13H19N2O+·Cl-, crystallize in the same space group as S2·HCl but contain three symmetry-independent formula units. (R/S)-5-Benzyl-2,2,3-trimethyl-4-oxoimidazolidin-1-ium chloride monohydrate (R4 and S4), C13H19N2O+·Cl-·H2O, crystallize in the space group P21 with a single formula unit per asymmetric unit. Calculations at the B3LYP/6-31G(d,p) and B3LYP/6-311G(d,p) levels of the conformational energies of the cation in R3, S3, R4 and S4 indicate that the ideal gas-phase global energy minimum conformation is not observed in the solid state. Rather, the effects of hydrogen-bonding and van der Waals interactions in the crystal structure cause the molecules to adopt higher-energy conformations, which correspond to local minima in the molecular potential energy surface.
Formula: C10H15N2O+·Cl-, C13H19N2O+·Cl- and C13H19N2O+·Cl-·H2O
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