Information card for entry 4126139

Structure parameters

• Formula: C15 H10 N2 O4 S
• Calculated formula: C15 H10 N2 O4 S
• SMILES: S1(=O)(=O)N(C(=O)Oc2ccc(C#N)cc12)Cc1ccccc1
• Title of publication: Design of Benzoxathiazin-3-one 1,1-Dioxides as a New Class of Irreversible Serine Hydrolase Inhibitors: Discovery of a Uniquely Selective PNPLA4 Inhibitor.
• Authors of publication: Kornahrens, Anne F.; Cognetta, 3rd, Armand B; Brody, Daniel M.; Matthews, Megan L.; Cravatt, Benjamin F.; Boger, Dale L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 20
• Pages of publication: 7052 - 7061
• a: 7.3868 ± 0.0002 Å
• b: 11.9333 ± 0.0004 Å
• c: 15.7316 ± 0.0004 Å
• α: 90°
• β: 98.146 ± 0.001°
• γ: 90°
• Cell volume: 1372.73 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No