Information card for entry 1502153

Structure parameters

• Formula: C17 H22 F3 N O3 S
• Calculated formula: C17 H22 F3 N O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[NH+]([C@@H](C#C)C1CCCCC1)(C)c1ccccc1
• Title of publication: Copper-catalyzed enantioselective propargylic amination of nonaromatic propargylic esters with amines.
• Authors of publication: Yoshida, Akiko; Hattori, Gaku; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2460 - 2463
• a: 16.766 ± 0.016 Å
• b: 9.077 ± 0.008 Å
• c: 12.502 ± 0.012 Å
• α: 90°
• β: 107.494 ± 0.01°
• γ: 90°
• Cell volume: 1815 ± 3 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No