Information card for entry 4513915

Structure parameters

• Formula: C10 H13 N3 O2 S2
• Calculated formula: C10 H13 N3 O2 S2
• SMILES: s1c(nc2c1cc(S(=O)(=O)NCCC)cc2)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: 14.3612 ± 0.0003 Å
• b: 9.07325 ± 0.00014 Å
• c: 18.9809 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2473.26 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No