Information card for entry 4129643

Structure parameters

• Formula: C23 H28 Br2 N O3
• Calculated formula: C22.6667 H28 Br2 N O3
• SMILES: Brc1cc(Br)cc([C@@H](OC(=O)C23C[C@@H]4C[C@@H](CC(C3)C4)C2)C(=O)NC(C)(C)C)c1
• Title of publication: Phosphoric acid-catalyzed asymmetric classic Passerini reaction.
• Authors of publication: Zhang, Jian; Lin, Shao-Xia; Cheng, Dao-Juan; Liu, Xin-Yuan; Tan, Bin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 44
• Pages of publication: 14039 - 14042
• a: 11.2823 ± 0.0002 Å
• b: 22.5577 ± 0.0004 Å
• c: 28.63 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7286.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No