Information card for entry 7016835

Structure parameters

• Common name: trans-(diaquadi((S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1- yl)-7-oxo-3,7-dihydro-2H-(1,4)oxazino(2,3,4-ij)quinoline-6-carboxylato- kappa$2!O,O)zinc(ii)) dihydrate
• Chemical name: trans-[diaquadi((S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-3,7- dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylato-κ^2^O,O)zinc(II)] dihydrate
• Formula: C36 H46 F2 N6 O12 Zn
• Calculated formula: C36 H46 F2 N6 O12 Zn
• SMILES: [Zn]12(OC(=O)c3cn4c5c(c3=[O]1)cc(F)c(N1CCN(CC1)C)c5OC[C@@H]4C)(OC(=O)c1cn3c4c(c1=[O]2)cc(F)c(N1CCN(CC1)C)c4OC[C@@H]3C)([OH2])[OH2].O.O
• Title of publication: Interaction of Zn(ii) with quinolone drugs: Structure and biological evaluation.
• Authors of publication: Tarushi, Alketa; Polatoglou, Eleni; Kljun, Jakob; Turel, Iztok; Psomas, George; Kessissoglou, Dimitris P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 37
• Pages of publication: 9461 - 9473
• a: 10.97 ± 0.005 Å
• b: 9.739 ± 0.005 Å
• c: 17.92 ± 0.005 Å
• α: 90°
• β: 98.158 ± 0.005°
• γ: 90°
• Cell volume: 1895.1 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No