Information card for entry 4104942

Structure parameters

• Common name: 09082a
• Formula: C20 H23 Br4 N
• Calculated formula: C20 H23 Br4 N
• SMILES: [C@@H]12[C@@H](Br)CCC[C@@H]1[C@H](c1cccc[n+]21)c1cc(cc(c1)C)C.Br[Br-]Br
• Title of publication: Palladium-Catalyzed Regio-, Diastereo-, and Enantioselective Benzylic Allylation of 2-Substituted Pyridines
• Authors of publication: Barry M. Trost; David A. Thaisrivongs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 12056 - 12057
• a: 7.966 ± 0.002 Å
• b: 8.544 ± 0.002 Å
• c: 31.115 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2117.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No