Information card for entry 1549269

Structure parameters

• Formula: C28 H33 Br N2 O3
• Calculated formula: C28 H33 Br N2 O3
• SMILES: Brc1ccc([C@@H](c2ncccc2)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1.O1CCCC1
• Title of publication: Enantioselective direct Mannich-type reactions of 2-benzylpyridine N-oxides catalyzed by chiral bis(guanidino)iminophosphorane organosuperbase.
• Authors of publication: Hu, Qiupeng; Kondoh, Azusa; Terada, Masahiro
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 18
• Pages of publication: 4348 - 4351
• a: 5.4738 ± 0.0009 Å
• b: 16.81 ± 0.003 Å
• c: 14.183 ± 0.002 Å
• α: 90°
• β: 95.627 ± 0.007°
• γ: 90°
• Cell volume: 1298.8 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0891
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No