Information card for entry 7152286

Structure parameters

• Formula: C29 H26 Br2 N2 O9
• Calculated formula: C29 H26 Br2 N2 O9
• SMILES: Brc1ccc(C(=O)O[C@@H]2CN(C(O[C@H]2[C@@H](OC(=O)c2ccc(Br)cc2)c2ccc(N(=O)=O)cc2)(C)C)C(=O)OC)cc1
• Title of publication: Aminohydroxyacetone synthons: versatile intermediates for the organocatalytic asymmetric aldol reaction.
• Authors of publication: Komatsu, Yoshiyuki; Watanabe, Riki; Ikishima, Hideaki; Nakano, Keiji; Ichikawa, Yoshiyasu; Kotsuki, Hiyoshizo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 15
• Pages of publication: 2993 - 3001
• a: 6.64749 ± 0.00014 Å
• b: 13.2825 ± 0.0003 Å
• c: 33.3205 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2942.04 ± 0.11 ų
• Cell temperature: 173.1 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 significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 5.036
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No