Information card for entry 7155152

Structure parameters

• Common name: compound 13; JMS-631-053
• Chemical name: 7-imino-2-phenylthieno[3,2-c]pyridine-4,6(5H,7H)-dione
• Formula: C13 H8 N2 O2 S
• Calculated formula: C13 H8 N2 O2 S
• SMILES: s1c2C(=N)C(=O)NC(=O)c2cc1c1ccccc1
• Title of publication: Photooxygenation of an amino-thienopyridone yields a more potent PTP4A3 inhibitor.
• Authors of publication: Salamoun, Joseph M.; McQueeney, Kelley E.; Patil, Kalyani; Geib, Steven J.; Sharlow, Elizabeth R.; Lazo, John S.; Wipf, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 27
• Pages of publication: 6398 - 6402
• a: 6.4286 ± 0.0003 Å
• b: 7.452 ± 0.0003 Å
• c: 11.707 ± 0.0005 Å
• α: 89.263 ± 0.002°
• β: 78.416 ± 0.002°
• γ: 84.742 ± 0.002°
• Cell volume: 547.09 ± 0.04 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: 0.0468
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.479
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No