Information card for entry 4110646

Structure parameters

• Formula: C20 H18 Br N O5
• Calculated formula: C20 H18 Br N O5
• SMILES: Brc1ccc(cc1)[C@H](OC)[C@@H](N1C(=O)c2ccccc2C1=O)COC(=O)C.Brc1ccc(cc1)[C@@H](OC)[C@H](N1C(=O)c2ccccc2C1=O)COC(=O)C
• Title of publication: Highly Regioselective Pd-Catalyzed Intermolecular Aminoacetoxylation of Alkenes and Evidence forcis-Aminopalladation and SN2 C-O Bond Formation
• Authors of publication: Guosheng Liu; Shannon S. Stahl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 7179 - 7181
• a: 7.86 ± 0.005 Å
• b: 10.751 ± 0.006 Å
• c: 12.413 ± 0.008 Å
• α: 102.589 ± 0.009°
• β: 103.863 ± 0.009°
• γ: 105.376 ± 0.008°
• Cell volume: 936.5 ± 1 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: 0.0367
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No