Information card for entry 4131426

Structure parameters

• Common name: VM549-1
• Formula: C14 H17 Br F3 N O3 S
• Calculated formula: C14 H17 Br F3 N O3 S
• SMILES: Brc1cc(C#C[C@H]([N+](C)(C)C)C)ccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Regio- and Stereospecific Copper-Catalyzed Substitution Reaction of Propargylic Ammonium Salts with Aryl Grignard Reagents.
• Authors of publication: Guisán-Ceinos, Manuel; Martín-Heras, Victor; Tortosa, Mariola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 25
• Pages of publication: 8448 - 8451
• a: 13.3804 ± 0.0007 Å
• b: 8.6034 ± 0.0004 Å
• c: 15.1757 ± 0.0007 Å
• α: 90°
• β: 97.065 ± 0.002°
• γ: 90°
• Cell volume: 1733.72 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No