5-(3,4-Dimethoxybenzyl)-7-isopropyl-1,3,5-triazepane-2,6-dione acetonitrile solvate refined using a multipolar atom model.
The crystal structure of the title compound, C(16)H(23)N(3)O(4).CH(3)CN, was refined using a multipolar atom model transferred from an experimental electron-density database. The refinement showed some improvement in crystallographic statistical indices compared with the independent atom model. The triazepane ring adopts a twist-boat conformation. In the crystal structure, the molecule forms intermolecular contacts with 14 different neighbours. There are two N-H...O and one C-H...O intermolecular hydrogen bond.
Ejsmont
Krzysztof
K
Faculty of Chemistry, University of Opole, Oleska 48, 45-052 Opole, Poland.
Boeglin
Joel
J
Didierjean
Claude
C
Guichard
Gilles
G
Jelsch
Christian
C
D001381:Azepines / Q000737:chemistry*; D001593:Benzyl Compounds / Q000737:chemistry*; D018360:Crystallography, X-Ray; D019281:Dimerization; D008958:Models, Molecular; D008968:Molecular Conformation; D012995:Solubility
C550418:5-(3,4-dimethoxybenzyl)-7-isopropyl-1,3,5-triazepane-2,6-dione; D001381:Azepines; D001593:Benzyl Compounds