Information card for entry 4111593

Structure parameters

• Formula: C35 H35 Br2 N O6
• Calculated formula: C35 H35 Br2 N O6
• SMILES: Brc1ccc(C(=O)O[C@H]2[C@@H]([C@H]3CCN4C(=O)[C@@H]3[C@@H]([C@H]2OC(=O)c2ccc(Br)cc2)CCC4)CCOCc2ccccc2)cc1.Brc1ccc(C(=O)O[C@@H]2[C@H]([C@@H]3CCN4C(=O)[C@H]3[C@H]([C@@H]2OC(=O)c2ccc(Br)cc2)CCC4)CCOCc2ccccc2)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: 10.2457 ± 0.0008 Å
• b: 12.9259 ± 0.0011 Å
• c: 12.9628 ± 0.001 Å
• α: 104.083 ± 0.002°
• β: 107.557 ± 0.002°
• γ: 95.816 ± 0.002°
• Cell volume: 1559 ± 0.2 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: 0.0532
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No