Information card for entry 4035055

Structure parameters

• Formula: C17 H11 F2 N O
• Calculated formula: C17 H11 F2 N O
• SMILES: O=C(N)/C(=C/c1ccccc1F)C#Cc1c(cccc1)F
• Title of publication: Palladium-Catalyzed Regioselective Hydroaminocarbonylation of Alkynes to α,β-Unsaturated Primary Amides with Ammonium Chloride.
• Authors of publication: Ji, Xiaolei; Gao, Bao; Zhou, Xibing; Liu, Zongjian; Huang, Hanmin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10134 - 10141
• a: 18.3993 ± 0.0005 Å
• b: 3.8588 ± 0.0001 Å
• c: 20.1602 ± 0.0006 Å
• α: 90°
• β: 110.214 ± 0.003°
• γ: 90°
• Cell volume: 1343.2 ± 0.07 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No