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
| Autor: | Birger Dittrich, Francesca P. A. Fabbiani |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2008 |
| Předmět: |
education.field_of_study
Crystallography Hydrogen bond Quinoline Population 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Bioinformatics HEXA Organic Papers 01 natural sciences Medicinal chemistry 0104 chemical sciences chemistry.chemical_compound chemistry QD901-999 General Materials Science 0210 nano-technology Hydrate education single-crystal X-ray study T = 120 K mean (C–C) = 0.001 A° R factor = 0.024 wR factor = 0.032 data-to-parameter ratio = 17.1 |
| Zdroj: | Acta Crystallographica Section E: Structure Reports Acta Crystallographica Section E, Vol 64, Iss 12, Pp o2354-o2355 (2008) |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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