Information card for entry 4107493

Structure parameters

• Formula: C22 H19 Br N2 O7
• Calculated formula: C22 H19 Br N2 O7
• SMILES: Brc1c(C(=O)O[C@@H](CCN2C(=O)c3ccccc3C2=O)[C@H](C(=O)C)C)cc(N(=O)=O)cc1
• 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: 7.3647 ± 0.0003 Å
• b: 9.5326 ± 0.0005 Å
• c: 15.7688 ± 0.0007 Å
• α: 90°
• β: 100.179 ± 0.002°
• γ: 90°
• Cell volume: 1089.62 ± 0.09 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No