Information card for entry 4127829

Structure parameters

• Formula: C21 H28 F N3 O4 S2
• Calculated formula: C21 H28 F N3 O4 S2
• SMILES: S(=NC(CC(C)(C)C)(C)C)(=NS(=O)(=O)c1ccc(N(=O)=O)cc1)(c1ccc(F)cc1)C
• Title of publication: Modular Sulfondiimine Synthesis Using a Stable Sulfinylamine Reagent.
• Authors of publication: Zhang, Ze-Xin; Davies, Thomas Q.; Willis, Michael C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 33
• Pages of publication: 13022 - 13027
• a: 7.0268 ± 0.0003 Å
• b: 7.1474 ± 0.0003 Å
• c: 24.4123 ± 0.0009 Å
• α: 87.164 ± 0.003°
• β: 86.258 ± 0.003°
• γ: 68.098 ± 0.004°
• Cell volume: 1134.73 ± 0.09 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections: 0.138
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0463
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No