Information card for entry 1505652

Structure parameters

• Formula: C14 H18 F3 N O3 S2
• Calculated formula: C14 H18 F3 N O3 S2
• SMILES: S(C([N+](C)(C)C)C#Cc1ccccc1)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis and properties of 1-methylthiopropargylammonium salts and their use as key precursors to sulfur-containing enediynes.
• Authors of publication: Murai, Toshiaki; Fukushima, Kozue; Mutoh, Yuichiro
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 25
• Pages of publication: 5295 - 5298
• a: 6.2538 ± 0.0009 Å
• b: 29.083 ± 0.003 Å
• c: 9.86 ± 0.001 Å
• α: 90°
• β: 107.277 ± 0.006°
• γ: 90°
• Cell volume: 1712.4 ± 0.4 ų
• Cell temperature: 193.2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No