Information card for entry 2022694

Structure parameters

• Common name: Danofloxacin dihydrate
• Chemical name: (1<i>S</i>,4<i>S</i>)-5-(3-Carboxylato-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)-2-methyl-2,5-diazabicyclo[2.2.1]heptan-2-ium dihydrate
• Formula: C19 H24 F N3 O5
• Calculated formula: C19 H24 F N3 O5
• SMILES: N1(C=C(C(=O)c2cc(c(cc12)N1[C@H]2C[C@@H](C1)[NH+](C2)C)F)C(=O)[O-])C1CC1.O.O
• Title of publication: Zwitterionic <i>versus</i> neutral molecules of fluoroquinolones: crystal structure of danofloxacin dihydrate
• Authors of publication: Felczak, Aleksandra; Kalinowska-Lis, Urszula; Kusz, Joachim; Checińska, Lilianna
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 12
• a: 7.1815 ± 0.0002 Å
• b: 10.684 ± 0.0003 Å
• c: 23.5104 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1803.89 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes