Redetermination and invariom refinement of 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate hexahydrate at 120 K
Fabbiani, Francesca P. A.
Dittrich, Birger
64, 12: o2354 - o2355
DOI: https://doi.org/10.1107/S1600536808037409
Persistent URL: http://resolver.sub.uni-goettingen.de/purl?gldocs-11858/6772
Persistent URL: http://resolver.sub.uni-goettingen.de/purl?gldocs-11858/6772
Fabbiani, Francesca P. A.; Dittrich, Birger, 2008: Redetermination and invariom refinement of 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate hexahydrate at 120 K. In: Fabbiani, Francesca P. A.; Dittrich, Birger (2008): Redetermination and invariom refinement of 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate hexahydrate at 120 K - Acta Crystallographica Section E Structure Reports Online, Vol. 64, Nr. 12, p. o2354-o2355, DOI: 10.1107/S1600536808037409.
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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
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