Information card for entry 4107710

Structure parameters

• Formula: C17 H18 Br N O3
• Calculated formula: C17 H18 Br N O3
• SMILES: O(c1c(N[C@](C(=O)OC)(C)c2c(Br)cccc2)cccc1)C
• 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: 8.1971 ± 0.0016 Å
• b: 12.382 ± 0.002 Å
• c: 8.2137 ± 0.0016 Å
• α: 90°
• β: 96.243 ± 0.004°
• γ: 90°
• Cell volume: 828.7 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No