Information card for entry 7105902

Structure parameters

• Formula: C20 H20 Br N2 O2
• Calculated formula: C20 H17.6 Br0.8 N1.6 O4
• SMILES: Brc1ccccc1[C@H]1[C@@H](N([C@@H](C1)c1ccccc1)C(=O)c1ccc(N(=O)=O)cc1)C(=O)OC
• Title of publication: A Powerful Synergistic Effect for Highly Efficient Diastereo- and Enantioselective Phase-Transfer Catalyzed Conjugate Additions
• Authors of publication: Ming-Qing Hua; Lian Wang; Han-Feng Cui; Jing Nie; Xiao-Ling Zhang; Jun-An Ma
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 1631
• a: 18.2314 ± 0.0008 Å
• b: 7.6297 ± 0.0003 Å
• c: 18.9377 ± 0.0008 Å
• α: 90°
• β: 112.745 ± 0.001°
• γ: 90°
• Cell volume: 2429.38 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0742
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No