Information card for entry 7157661

Structure parameters

• Formula: C14 H11 N O3
• Calculated formula: C14 H11 N O3
• SMILES: OC(=O)C(=C\c1ccccc1)\n1c(=O)cccc1
• 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: 11.1412 ± 0.0002 Å
• b: 8.63104 ± 0.00012 Å
• c: 12.612 ± 0.0002 Å
• α: 90°
• β: 98.0678 ± 0.0017°
• γ: 90°
• Cell volume: 1200.77 ± 0.03 ų
• Cell temperature: 100 ± 0.14 K
• Ambient diffraction temperature: 100 ± 0.14 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: 0.0326
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No