Information card for entry 4514680

Structure parameters

• Formula: C20 H16 Br N O2
• Calculated formula: C20 H16 Br N O2
• SMILES: Brc1ccc(C(=O)OC[C@@H](C(=C\c2ccccc2)\C=C)C#N)cc1
• Title of publication: Enantioselective and Regioselective Copper-Catalyzed Borocyanation of 1-Aryl-1,3-Butadienes
• Authors of publication: Jia, Tao; Smith, Marshall J.; Pulis, Alexander P.; Perry, Gregory J. P.; Procter, David J.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 6744
• a: 14.62776 ± 0.00018 Å
• b: 8.05742 ± 0.0001 Å
• c: 15.00218 ± 0.00018 Å
• α: 90°
• β: 97.0979 ± 0.0012°
• γ: 90°
• Cell volume: 1754.64 ± 0.04 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 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: 0.0359
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No