Information card for entry 7156672

Structure parameters

• Common name: 2-phenylthieno[3,2-c]pyridine-4,6,7(5H)-trione
• Chemical name: Compound 3
• Formula: C13 H7 N O3 S
• Calculated formula: C13 H7 N O3 S
• Title of publication: In-flow photooxygenation of aminothienopyridinones generates iminopyridinedione PTP4A3 phosphatase inhibitors.
• Authors of publication: Tasker, Nikhil R.; Rastelli, Ettore J.; Blanco, Isabella K.; Burnett, James C.; Sharlow, Elizabeth R.; Lazo, John S.; Wipf, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2448 - 2466
• a: 5.4276 ± 0.0004 Å
• b: 9.6873 ± 0.0007 Å
• c: 10.8442 ± 0.0008 Å
• α: 69.319 ± 0.006°
• β: 82.283 ± 0.006°
• γ: 83.399 ± 0.005°
• Cell volume: 527.2 ± 0.07 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No