Information card for entry 4107712

Structure parameters

• Formula: C17 H18 Br N O3
• Calculated formula: C17 H18 Br N O3
• SMILES: Brc1ccc([C@](Nc2c(OC)cccc2)(C)C(=O)OC)cc1
• Title of publication: Catalytic Asymmetric Alkylations of Ketoimines. Enantioselective Synthesis of N-Substituted Quaternary Carbon Stereogenic Centers by Zr-Catalyzed Additions of Dialkylzinc Reagents to Aryl-, Alkyl-, and Trifluoroalkyl-Substituted Ketoimines
• Authors of publication: Peng Fu; Marc L. Snapper; Amir H. Hoveyda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 5530 - 5541
• a: 6.464 ± 0.003 Å
• b: 8.621 ± 0.004 Å
• c: 29.556 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1647 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0338
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No