Information card for entry 7160104

Structure parameters

• Formula: C6 H2 Br2 N2 S
• Calculated formula: C6 H2 Br2 N2 S
• Title of publication: Synthesis and evaluation of isothiazolo[4,5-b]pyridines as cyclin G-associated kinase (GAK) inhibitors
• Authors of publication: Ivanova, Yulia; Spittaels, Sander; Gao, Ling-Jie; Schols, Dominique; Van Meervelt, Luc; Froeyen, Mathy; Dehaen, Wim; De Jonghe, Steven
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 36
• Pages of publication: 7373 - 7389
• a: 4.0454 ± 0.0003 Å
• b: 10.5096 ± 0.0008 Å
• c: 19.0866 ± 0.0016 Å
• α: 90°
• β: 93.419 ± 0.007°
• γ: 90°
• Cell volume: 810.03 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No