Information card for entry 7151130

Structure parameters

• Formula: C17 H22 Br N3 O3
• Calculated formula: C17 H22 Br N3 O3
• SMILES: Brc1ccccc1/N=C(/N1CCOCC1)CC(=O)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: 7.8129 ± 0.0004 Å
• b: 28.2692 ± 0.0013 Å
• c: 7.6955 ± 0.0003 Å
• α: 90°
• β: 99.413 ± 0.001°
• γ: 90°
• Cell volume: 1676.78 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No