Information card for entry 7126212

Structure parameters

• Formula: C24 H19 Br F3 N O2
• Calculated formula: C24 H19 Br F3 N O2
• SMILES: Brc1cc(c(N=C=C(c2oc(C)c(C(=O)C)c2)c2ccc(cc2)C(F)(F)F)c(c1)C)C
• Title of publication: Palladium-catalyzed cascade reactions of enynones and isocyanides: access towards functionalized ketenimine and its application.
• Authors of publication: Huang, Jie; Li, Feng; Cui, Lei; Su, Shikuan; Jia, Xueshun; Li, Jian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 33
• Pages of publication: 4555 - 4558
• a: 8.262 ± 0.0006 Å
• b: 11.3867 ± 0.0008 Å
• c: 22.2514 ± 0.0015 Å
• α: 91.776 ± 0.002°
• β: 94.224 ± 0.002°
• γ: 94.328 ± 0.002°
• Cell volume: 2080.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No