Information card for entry 7131301

Structure parameters

• Formula: C22 H25 F N4 O6 S
• Calculated formula: C22 H25 F N4 O6 S
• SMILES: Cn1cc(c2c(c1=O)ccc(c2)c1cn(CCF)nn1)c1c(ccc(c1)S(=O)(=O)C)OC.O.O
• Title of publication: Bromodomain and extraterminal protein-targeted probe enables tumour visualisation <i>in vivo</i> using positron emission tomography.
• Authors of publication: Dickmann, Catherine G Fitzgerald; McDonald, Alexander F.; Huynh, Nhi; Rigopoulos, Angela; Liu, Zhanqi; Guo, Nancy; Osellame, Laura D.; Gorman, Michael A.; Parker, Michael W.; Gan, Hui K.; Scott, Andrew M.; Ackermann, Uwe; Burvenich, Ingrid J. G.; White, Jonathan M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 21
• Pages of publication: 3126 - 3129
• a: 4.9614 ± 0.0005 Å
• b: 19.3463 ± 0.0015 Å
• c: 24.007 ± 0.002 Å
• α: 90°
• β: 91.22 ± 0.01°
• γ: 90°
• Cell volume: 2303.8 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1739
• Residual factor for significantly intense reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.2133
• Weighted residual factors for all reflections included in the refinement: 0.2404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No