Information card for entry 4110645

Structure parameters

• Formula: C21 H21 N O5
• Calculated formula: C21 H21 N O5
• SMILES: O=C(OC[C@H](N1C(=O)c2ccccc2C1=O)[C@@H](OCc1ccccc1)C)C.O=C(OC[C@@H](N1C(=O)c2ccccc2C1=O)[C@H](OCc1ccccc1)C)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: 7.4078 ± 0.001 Å
• b: 26.474 ± 0.004 Å
• c: 9.4959 ± 0.0013 Å
• α: 90°
• β: 98.783 ± 0.002°
• γ: 90°
• Cell volume: 1840.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No