Information card for entry 1546752

Structure parameters

• Formula: C23 H21 Br O4
• Calculated formula: C23 H21 Br O4
• SMILES: Brc1ccc2c(C[C@@](C2=O)(C(=C)C(=O)c2ccccc2)C(=O)OC(C)(C)C)c1
• Title of publication: Nitro-enabled catalytic enantioselective formal umpolung alkenylation of β-ketoesters
• Authors of publication: Ray Choudhury, Abhijnan; Manna, Madhu Sudan; Mukherjee, Santanu
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 8.473 ± 0.005 Å
• b: 10.542 ± 0.005 Å
• c: 11.891 ± 0.005 Å
• α: 90 ± 0.005°
• β: 106.339 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1019.2 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No