Information card for entry 2015507

Structure parameters

• Common name: Moxifloxacin hydrochloride
• Chemical name: 7-[(S,S)-8-azonia-2-azabicylo[4.3.0]non-8-yl]-1-cyclopropyl-6-fluoro-8-methoxy- 4-oxo-1,4-dihydro-3-quinoline-3-carboxylic acid chloride‒water‒methanol (2/1/1)
• Formula: C21.5 H28 Cl F N3 O5
• Calculated formula: C21.5 H28 Cl F N3 O5
• SMILES: [Cl-].Fc1cc2c(=O)c(cn(c2c(OC)c1N1C[C@H]2[NH2+]CCC[C@H]2C1)C1CC1)C(=O)O.OC.O
• Title of publication: Moxifloxacinium chloride‒water‒methanol (2/1/1), a novel antibacterial agent
• Authors of publication: Krishnan Ravikumar; Balasubramanian Sridhar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o478 - o482
• a: 6.828 ± 0.002 Å
• b: 20.929 ± 0.006 Å
• c: 15.357 ± 0.005 Å
• α: 90°
• β: 92.007 ± 0.005°
• γ: 90°
• Cell volume: 2193.2 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0832
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes