Information card for entry 4127831

Structure parameters

• Formula: C27 H32 F N3 O4 S2
• Calculated formula: C27 H32 F N3 O4 S2
• SMILES: S(=NS(=O)(=O)c1ccc(N(=O)=O)cc1)(=NC(CC(C)(C)C)(C)C)(c1ccc(C)cc1)c1ccc(F)cc1
• 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: 11.0832 ± 0.0004 Å
• b: 11.576 ± 0.0004 Å
• c: 12.3004 ± 0.0004 Å
• α: 104.834 ± 0.003°
• β: 106.298 ± 0.003°
• γ: 104.704 ± 0.003°
• Cell volume: 1371.07 ± 0.1 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: 0.0657
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections: 0.1297
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9668
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No