Information card for entry 7016834

Structure parameters

• Common name: ((1,10-phenanthroline)di(5-amino-1-cyclopropyl-7-((3S,5R)-3,5- dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3- carboxylato-kappa$2!O,O)zinc(ii)) bis methanol solvate
• Chemical name: [(1,10-phenanthroline)di(5-amino-1-cyclopropyl-7-((3S,5R)-3,5- dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylato- κ^2^O,O)zinc(II)] bis methanol solvate
• Formula: C54 H66 F4 N10 O10 Zn
• Calculated formula: C54 H66 F4 N10 O10 Zn
• SMILES: C1(=O)C2=CN(c3c(C2=[O][Zn]24([n]5cccc6c5c5c(ccc[n]25)cc6)(O1)OC(=O)C1=CN(c2c(C1=[O]4)c(c(c(c2F)N1C[C@@H](C)N[C@H](C1)C)F)N)C1CC1)c(c(c(c3F)N1C[C@H](C)N[C@@H](C1)C)F)N)C1CC1.CO.CO.CO.CO
• 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: 14.774 ± 0.005 Å
• b: 15.85 ± 0.005 Å
• c: 23.734 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5558 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No