Information card for entry 4032976

Structure parameters

• Formula: C16 H22 F2 N2 O5 S
• Calculated formula: C16 H22 F2 N2 O5 S
• SMILES: S(=O)(=O)(NC)C(F)(F)C(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1
• Title of publication: Synthesis of β-Ketosulfonamides Derived from Amino Acids and Their Conversion to β-Keto-α,α-difluorosulfonamides via Electrophilic Fluorination.
• Authors of publication: Soley, Jacob; Chiu, Edmond; Chung, Ryan; Green, Jeremy; Hein, Jason E.; Taylor, Scott D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 11157 - 11165
• a: 11.5351 ± 0.0005 Å
• b: 16.0352 ± 0.0007 Å
• c: 11.5477 ± 0.0005 Å
• α: 90°
• β: 116.978 ± 0.003°
• γ: 90°
• Cell volume: 1903.52 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1869
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No