RESUMO

In the crystal structure of 6-methoxyquinoline N-oxide dihydrate, C10H9NO2·2H2O, (I), the presence of two-dimensional water networks is analysed. The water molecules form unusual water channels, as well as two intersecting mutually perpendicular columns. In one of these channels, the O atom of the N-oxide group acts as a bridge between the water molecules. The other channel is formed exclusively by water molecules. Confirmation of the molecular packing was performed through the analysis of Hirshfeld surfaces, and (I) is compared with other similar isoquinoline systems. Calculations of bond lengths and angles by the Hartree-Fock method or by density functional theory B3LYP, both with 6-311++G(d,p) basis sets, are reported, together with the results of additional IR, UV-Vis and theoretical studies.

Assuntos

Modelos Químicos , Quinolinas/química , Cristalografia por Raios X , Modelos Moleculares , Óxidos/química , Água

RESUMO

In the title mol-ecule, C(19)H(21)BrN(2)O, the piperidone ring adopts a chair conformation with a total puckering amplitude Q(T) of 0.554 (2) Å. The dihedral angle between the benzene rings is 64.10 (7)°. There are no significant inter-molecular inter-actions.

RESUMO

In the title mol-ecule, C13H7N3O8, the phenyl and benzene rings are rotated from the mean plane of the central ester group by 18.41 (9) and 81.80 (5)°, respectively. The dihedral angle between the rings is 80.12 (14)°. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions, forming helical chains along [010].