Information card for entry 4513913

Structure parameters

• Formula: C11 H13 N3 O2 S2
• Calculated formula: C11 H13 N3 O2 S2
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(N)ccc1SC#N
• Title of publication: High-Throughput Screening and Hit Validation of Extracellular-Related Kinase 5 (ERK5) Inhibitors.
• Authors of publication: Myers, Stephanie M.; Bawn, Ruth H.; Bisset, Louise C.; Blackburn, Timothy J.; Cottyn, Betty; Molyneux, Lauren; Wong, Ai-Ching; Cano, Celine; Clegg, William; Harrington, Ross W.; Leung, Hing; Rigoreau, Laurent; Vidot, Sandrine; Golding, Bernard T.; Griffin, Roger J.; Hammonds, Tim; Newell, David R.; Hardcastle, Ian R.
• Journal of publication: ACS combinatorial science
• Year of publication: 2016
• a: 7.826 ± 0.003 Å
• b: 9.969 ± 0.004 Å
• c: 16.338 ± 0.006 Å
• α: 90°
• β: 98.843 ± 0.004°
• γ: 90°
• Cell volume: 1259.5 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.6946 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No