Information card for entry 7157662

Structure parameters

• Formula: C14 H17 N O6
• Calculated formula: C14 H17 N O6
• 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: 23.1618 ± 0.0008 Å
• b: 6.1459 ± 0.0002 Å
• c: 20.0176 ± 0.0006 Å
• α: 90°
• β: 95.672 ± 0.003°
• γ: 90°
• Cell volume: 2835.56 ± 0.16 ų
• Cell temperature: 99.8 ± 0.3 K
• Ambient diffraction temperature: 99.8 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No