Information card for entry 1570375

Structure parameters

• Formula: C12 H13 F N2 O2 S
• Calculated formula: C12 H13 F N2 O2 S
• Title of publication: Convergent synthesis of thiodiazole dioxides from simple ketones and amines through an unusual nitrogen-migration mechanism.
• Authors of publication: Punjajom, Kunlayanee; Sinclair, Paul P.; Saha, Ishika; Seierstad, Mark; Ameriks, Michael K.; García-Reynaga, Pablo; Lebold, Terry P.; Sarpong, Richmond
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 328 - 335
• a: 21.5943 ± 0.0005 Å
• b: 5.8735 ± 0.0001 Å
• c: 9.8361 ± 0.0002 Å
• α: 90°
• β: 100.575 ± 0.002°
• γ: 90°
• Cell volume: 1226.36 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No