Information card for entry 4514679

Structure parameters

• Formula: C17 H21 B Br N O2
• Calculated formula: C17 H21 B Br N O2
• SMILES: Brc1ccc(cc1)/C=C/[C@@H](C#N)CB1OC(C(O1)(C)C)(C)C
• 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: 11.3502 ± 0.0004 Å
• b: 7.45 ± 0.0002 Å
• c: 20.6376 ± 0.0006 Å
• α: 90°
• β: 91.376 ± 0.003°
• γ: 90°
• Cell volume: 1744.59 ± 0.09 ų
• Cell temperature: 100.03 ± 0.15 K
• Ambient diffraction temperature: 100.03 ± 0.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No