Information card for entry 7215695

Structure parameters

• Common name: Levofloxacin 3,5-dinitrobenzoate 1:2
• Formula: C32 H28 F N7 O16
• Calculated formula: C32 H28 F N7 O16
• SMILES: Fc1cc2c(=O)c(cn3c2c(OC[C@@H]3C)c1N1CC[NH+](CC1)C)C(=O)O.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)O.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)[O-]
• Title of publication: New crystalline salt forms of levofloxacin: conformational analysis and attempts towards the crystal structure prediction of the anhydrous form
• Authors of publication: Singh, Shiv Shankar; Thakur, Tejender S.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 4215
• a: 9.135 ± 0.002 Å
• b: 12.008 ± 0.003 Å
• c: 16.533 ± 0.005 Å
• α: 79.91 ± 0.013°
• β: 78.135 ± 0.014°
• γ: 73.833 ± 0.013°
• Cell volume: 1691.1 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No