Information card for entry 4126140

Structure parameters

• Formula: C14 H12 N2 O3 S
• Calculated formula: C14 H12 N2 O3 S
• SMILES: S1(=O)(=O)N=C(OCc2ccccc2)Nc2c1cccc2
• 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: 6.3237 ± 0.0014 Å
• b: 13.019 ± 0.003 Å
• c: 15.609 ± 0.004 Å
• α: 90°
• β: 91.713 ± 0.014°
• γ: 90°
• Cell volume: 1284.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.099
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No