Information card for entry 4104585

Structure parameters

• Formula: C7 H8 F N O2 S
• Calculated formula: C7 H8 F N O2 S
• SMILES: S(=O)(=O)(F)Nc1ccc(cc1)C
• Title of publication: Difluoro-λ3-bromane-Induced Hofmann Rearrangement of Sulfonamides: Synthesis of Sulfamoyl Fluorides
• Authors of publication: Masahito Ochiai; Takuya Okada; Norihiro Tada; Akira Yoshimura; Kazunori Miyamoto; Motoo Shiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8392 - 8393
• a: 9.623 ± 0.005 Å
• b: 9.685 ± 0.005 Å
• c: 18.137 ± 0.007 Å
• α: 94.26 ± 0.04°
• β: 90.13 ± 0.04°
• γ: 103.56 ± 0.05°
• Cell volume: 1638.3 ± 1.4 ų
• Cell temperature: 113.1 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 significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No