Information card for entry 4135207

Structure parameters

• Formula: C19 H13 Br N2 O6
• Calculated formula: C19 H13 Br N2 O6
• SMILES: Brc1ccc(C#C[C@@H](COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C=C)cc1
• Title of publication: Regio- and Enantioselective Allylic Alkylation of Terminal Alkynes by Synergistic Rh/Cu Catalysis.
• Authors of publication: Huang, Wen-Yu; Lu, Chun-Hua; Ghorai, Samir; Li, Bing; Li, Changkun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 13.6391 ± 0.0006 Å
• b: 7.6769 ± 0.0003 Å
• c: 18.8407 ± 0.0008 Å
• α: 90°
• β: 106.859 ± 0.002°
• γ: 90°
• Cell volume: 1887.95 ± 0.14 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No