Information card for entry 4107491

Structure parameters

• Formula: C14 H13 Br N O4
• Calculated formula: C14 H13 Br N O4
• SMILES: Brc1cc2C(=O)N(C(=O)c2cc1)C[C@H](O)[C@@H](C)C(=O)C
• Title of publication: Diastereo- and Enantioselective Hydrogenative Aldol Coupling of Vinyl Ketones: Design of Effective Monodentate TADDOL-Like Phosphonite Ligands
• Authors of publication: Cisco Bee; Soo Bong Han; Abbas Hassan; Hiroki Iida; Michael J. Krische
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2746 - 2747
• a: 5.0572 ± 0.0007 Å
• b: 11.6708 ± 0.0014 Å
• c: 13.3628 ± 0.0015 Å
• α: 113.92 ± 0.005°
• β: 94.895 ± 0.005°
• γ: 96.313 ± 0.005°
• Cell volume: 709.22 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.34
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No