In the crystal structure of ethyl (Z)-3-{[3-(3,5-dichloro-2,4,6-trimethylphenyl)isoxazol-4-yl]-2-butenylidene}carbazate-ethyl acetate solvate, C19H21Cl2N3O3.0.34-C4H8O2 (R1 = 0.072, wR2 = 0.228), the host molecules are linked by intermolecular N-H...N hydrogen bonds, giving rise to infinite channels which contain molecules of ethyl acetate. Packing potential energy calculations carried out for host-guest model crystals account for the disorder of the solvent molecules in the crystal state.
Energetic Study of the Disordered Solvent in the Crystal Structure of an Isoxazole Derivative
PANI, MARCELLA;CARNASCIALI, MARIA;
1998-01-01
Abstract
In the crystal structure of ethyl (Z)-3-{[3-(3,5-dichloro-2,4,6-trimethylphenyl)isoxazol-4-yl]-2-butenylidene}carbazate-ethyl acetate solvate, C19H21Cl2N3O3.0.34-C4H8O2 (R1 = 0.072, wR2 = 0.228), the host molecules are linked by intermolecular N-H...N hydrogen bonds, giving rise to infinite channels which contain molecules of ethyl acetate. Packing potential energy calculations carried out for host-guest model crystals account for the disorder of the solvent molecules in the crystal state.
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