Information card for entry 4103750

Structure parameters

• Formula: C15 H17 N O5
• Calculated formula: C15 H17 N O5
• SMILES: O1C(=O)C=C[C@@H]1[C@@](Nc1ccccc1OC)(C(=O)OC)C
• Title of publication: Ag-Catalyzed Diastereo- and Enantioselective Vinylogous Mannich Reactions of α-Ketoimine Esters. Development of a Method and Investigation of its Mechanism
• Authors of publication: Laura C. Wieland; Erika M. Vieira; Marc L. Snapper; Amir H. Hoveyda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 570 - 576
• a: 6.4323 ± 0.0002 Å
• b: 9.5882 ± 0.0002 Å
• c: 23.5349 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1451.5 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No