Redetermination and invariom refinement of 1-cyclo-propyl-6-fluoro-4-oxo-7- (piperazin-4-ium-1-yl)-1,4-dihydro-quinoline-3-carboxyl-ate hexa-hydrate at 120 K

Abstract

The structure of the title compound, C17H18FN3O3·6H2O, has been redetermined at 120 K. An invariom refinement, a structural refinement using aspherical scattering factors from theoretically predicted multipole population parameters, yields accurate geometry and anisotropic displacement parameters, including hydrogen-bonding parameters. All potential hydrogen-bond donors and acceptors are involved in hydrogen bonding, forming an intricate three-dimensional network of N - H⋯O and O - H⋯O bonds. © 2008.