Information card for entry 7126213

Structure parameters

• Formula: C34 H27 Br3 N2 O5
• Calculated formula: C34 H27 Br3 N2 O5
• SMILES: Brc1cc(C)c(c(c1)C)NC1=C(c2c(/C1=N\c1cc(Br)ccc1O/C=C/C(=O)OC)cc(Br)cc2)c1cc(c(C)o1)C(=O)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: 10.8209 ± 0.0009 Å
• b: 13.1614 ± 0.0009 Å
• c: 23.1775 ± 0.0018 Å
• α: 90°
• β: 103.056 ± 0.005°
• γ: 90°
• Cell volume: 3215.6 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0917
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No