Information card for entry 4028458

Structure parameters

• Common name: Dimethylsulfonium diazoacetate triflate
• Chemical name: (1-diazo-2-ethoxy-2-oxoethyl)dimethylsulfonium triflate
• Formula: C7 H11 F3 N2 O5 S2
• Calculated formula: C7 H11 F3 N2 O5 S2
• SMILES: [S+](C(=N#N)C(=O)OCC)(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Nucleophilic Halogenations of Diazo Compounds, a Complementary Principle for the Synthesis of Halodiazo Compounds: Experimental and Theoretical Studies
• Authors of publication: Christian Schnaars; Martin Hennum; Tore Bonge-Hansen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7488 - 7497
• a: 7.795 ± 0.005 Å
• b: 18.924 ± 0.011 Å
• c: 9.785 ± 0.006 Å
• α: 90°
• β: 107.907 ± 0.006°
• γ: 90°
• Cell volume: 1373.5 ± 1.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No