Information card for entry 4111594

Structure parameters

• Formula: C21 H28 Br N O3
• Calculated formula: C21 H28 Br N O3
• SMILES: Brc1ccc(C(=O)OCC[C@H]2CC[C@H]([C@H]3C(=O)NCC[C@H]23)CCC)cc1.Brc1ccc(C(=O)OCC[C@@H]2CC[C@@H]([C@@H]3C(=O)NCC[C@@H]23)CCC)cc1
• Title of publication: Facile C-N Cleavage in a Series of Bridged Lactams
• Authors of publication: Yao Lei; Aaron D. Wrobleski; Jennifer E. Golden; Douglas R. Powell; Jeffrey Aubé
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 4552 - 4553
• a: 6.878 ± 0.002 Å
• b: 9.85 ± 0.003 Å
• c: 15.468 ± 0.005 Å
• α: 79.468 ± 0.006°
• β: 85.295 ± 0.007°
• γ: 77.715 ± 0.006°
• Cell volume: 1005.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No