Information card for entry 4123798

Structure parameters

• Formula: C23 H20 Br N
• Calculated formula: C23 H20 Br N
• SMILES: Brc1ccc(C#C[C@@H](N2CCCC2)c2cc3ccccc3cc2)cc1
• Title of publication: Enantioselective a(3) reactions of secondary amines with a cu(i)/acid-thiourea catalyst combination.
• Authors of publication: Zhao, Chenfei; Seidel, Daniel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 14
• Pages of publication: 4650 - 4653
• a: 7.4715 ± 0.0006 Å
• b: 5.8406 ± 0.0005 Å
• c: 20.5248 ± 0.0017 Å
• α: 90°
• β: 95.799 ± 0.003°
• γ: 90°
• Cell volume: 891.08 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0928
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No