Information card for entry 7157663

Structure parameters

• Formula: C20 H25 N3 O3
• Calculated formula: C20 H25 N3 O3
• Title of publication: Route exploration and synthesis of the reported pyridone-based PDI inhibitor STK076545.
• Authors of publication: Greve, Eric; Lindeman, Sergey V.; Scartelli, Christina; Lin, Lin; Flaumenhaft, Robert; Dockendorff, Chris
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 34
• Pages of publication: 6665 - 6681
• a: 13.962 ± 0.0003 Å
• b: 8.28868 ± 0.00013 Å
• c: 17.5984 ± 0.0003 Å
• α: 90°
• β: 112.379 ± 0.002°
• γ: 90°
• Cell volume: 1883.22 ± 0.07 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No