Information card for entry 1505669

Structure parameters

• Formula: C18 H12 F8 N2 O7 S
• Calculated formula: C18 H12 F8 N2 O7 S
• SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.COc1c(F)c(F)cc2c1N(C1CC1)C1=C(C2=O)C(=O)NS1
• 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: 8.6649 ± 0.0017 Å
• b: 9.1625 ± 0.0018 Å
• c: 14.151 ± 0.003 Å
• α: 79.77 ± 0.03°
• β: 74.02 ± 0.03°
• γ: 74.16 ± 0.03°
• Cell volume: 1032.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0811
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No