Energetic study of the disordered solvent in the crystal structure of an isoxazole derivative

Authors
Pani, M Carnasciali, MM Mugnoli, A Beltrame, P Cadoni, E Gelli, G
Citation
M. Pani et al., Energetic study of the disordered solvent in the crystal structure of an isoxazole derivative, ACT CRYST B, 54, 1998, pp. 872-876
Citations number
22
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
ISSN journal
01087681 → ACNP
Volume
54
Year of publication
1998
Part
6
Pages
872 - 876
Database
ISI
SICI code
0108-7681(199812)54:<872:ESOTDS>2.0.ZU;2-L
Abstract
In the crystal structure of ethyl (Z)-3-{[3-(3,5-dichloro-2,4,6-trimethylph enyl)isoxazol-4-yl]-2-butenylidene}carbazate-ethyl acetate solvate, C19H21C l2N3O3.0.34- C4H8O2 (R-1 = 0.072, wR(2) = 0.228), the host molecules are li nked by intermolecular N-H ... N hydrogen bonds, giving rise to infinite ch annels which contain molecules of ethyl acetate. Packing potential energy c alculations carried out for host-guest model crystals account for the disor der of the solvent molecules in the crystal state.