Information card for entry 7117892

Structure parameters

• Formula: C20 H14 F3 N O2
• Calculated formula: C20 H14 F3 N O2
• SMILES: FC(F)(F)c1c(C#C/C(=C/c2ccccc2)N2C(=O)OCC2)cccc1
• Title of publication: N-Substitution dependent stereoselectivity switch in palladium catalyzed hydroalkynylation of ynamides: a regio and stereoselective synthesis of ynenamides.
• Authors of publication: Dwivedi, Vikas; Hari Babu, Madala; Kant, Ruchir; Sridhar Reddy, Maddi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 81
• Pages of publication: 14996 - 14999
• a: 14.816 ± 0.005 Å
• b: 7.625 ± 0.002 Å
• c: 15.92 ± 0.005 Å
• α: 90°
• β: 108.298 ± 0.006°
• γ: 90°
• Cell volume: 1707.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0975
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No