Information card for entry 7151131

Structure parameters

• Formula: C13 H12 F3 N3 O5 S
• Calculated formula: C13 H12 F3 N3 O5 S
• SMILES: c1(nc2c(cccn2c(=O)c1)OS(=O)(=O)C(F)(F)F)N1CCOCC1
• Title of publication: Quinolinone and pyridopyrimidinone inhibitors of DNA-dependent protein kinase
• Authors of publication: Barbeau, Olivier R.; Cano-Soumillac, Celine; Griffin, Roger J.; Hardcastle, Ian R.; Smith, Graeme C. M.; Richardson, Caroline; Clegg, William; Harrington, Ross W.; Golding, Bernard T.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 16
• Pages of publication: 2670
• a: 20.22 ± 0.009 Å
• b: 16.889 ± 0.007 Å
• c: 23.103 ± 0.01 Å
• α: 90°
• β: 110.821 ± 0.007°
• γ: 90°
• Cell volume: 7374 ± 6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.6898 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No