Information card for entry 1505668

Structure parameters

• Formula: C22 H17 F4 N3 O5 S
• Calculated formula: C22 H17 F4 N3 O5 S
• SMILES: s1nc(O)c2C(=O)c3cc(F)c(c(OC)c3N(c12)C1CC1)c1cc([nH+]cc1)C.C(F)(F)(F)C(=O)[O-]
• Title of publication: Practical Synthesis and Molecular Structure of a Potent Broad-Spectrum Antibacterial Isothiazoloquinolone
• Authors of publication: Hashimoto, Akihiro; Pais, Godwin C. G.; Wang, Qiuping; Lucien, Edlaine; Incarvito, Christopher D.; Deshpande, Milind; Bradbury, Barton J.; Wiles, Jason A.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2007
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 389
• a: 8.2971 ± 0.0017 Å
• b: 9.7116 ± 0.0019 Å
• c: 14.452 ± 0.003 Å
• α: 81 ± 0.03°
• β: 81.81 ± 0.03°
• γ: 66.27 ± 0.03°
• Cell volume: 1048.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No