Information card for entry 2220081

Structure parameters

• Chemical name: 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline- 3-carboxylate hexahydrate
• Formula: C17 H30 F N3 O9
• Calculated formula: C17 H30 F N3 O9
• SMILES: c12cc(F)c(N3CC[NH2+]CC3)cc1n(C1CC1)cc(C(=O)[O-])c2=O.O.O.O.O.O.O
• Title of publication: 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
• Authors of publication: Fabbiani, Francesca P. A.; Dittrich, Birger
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2354 - o2355
• a: 9.5079 ± 0.0003 Å
• b: 9.9437 ± 0.0003 Å
• c: 11.0391 ± 0.0003 Å
• α: 94.227 ± 0.002°
• β: 100.206 ± 0.002°
• γ: 91.327 ± 0.002°
• Cell volume: 1023.67 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for all reflections included in the refinement: 0.0315
• Goodness-of-fit parameter for all reflections included in the refinement: 2.0889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes