Information card for entry 4111595

Structure parameters

• Formula: C18 H20 Br N O
• Calculated formula: C18 H20 Br N O
• SMILES: Brc1ccc([C@@H]2C=C[C@@H]3CCCN4CC[C@@H]2[C@H]3C4=O)cc1.Brc1ccc([C@H]2C=C[C@H]3CCCN4CC[C@H]2[C@@H]3C4=O)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: 18.01 ± 0.004 Å
• b: 10.186 ± 0.002 Å
• c: 18.01 ± 0.004 Å
• α: 90°
• β: 113.591 ± 0.004°
• γ: 90°
• Cell volume: 3027.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No