Information card for entry 4023934

Structure parameters

• Formula: C27 H34 Br N3 O4
• Calculated formula: C27 H34 Br N3 O4
• SMILES: Brc1ccc([C@](C#N)(N(C)[C@H]2COC(O[C@H]2c2ccccc2)(C)C)[C@@H](C(C)(C)C)CN(=O)=O)cc1
• Title of publication: Asymmetric Synthesis of β-Nitro Ketones via Michael Addition of Lithiated α-Amino Nitriles to Nitroalkenes
• Authors of publication: Dieter Enders; Dominik Förster; Gerhard Raabe; Jan W. Bats
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9641 - 9646
• a: 9.116 ± 0.0014 Å
• b: 9.35 ± 0.001 Å
• c: 31.497 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2684.6 ± 0.7 ų
• Cell temperature: 162 ± 2 K
• Ambient diffraction temperature: 162 ± 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: 0.0914
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No