Information card for entry 7150776

Structure parameters

• Formula: C17 H17 Br Cl N O3
• Calculated formula: C17 H17 Br Cl N O3
• SMILES: N(c1ccc(Cl)cc1)[C@H](c1ccc(Br)cc1)[C@@H](C(=O)OCC)O.N(c1ccc(Cl)cc1)[C@@H](c1ccc(Br)cc1)[C@H](C(=O)OCC)O
• Title of publication: Component match in rhodium catalyzed three-component reactions of ethyl diazoacetate, H2O and aryl imines: a highly diastereoselective one-step synthesis of β-aryl isoserine derivatives
• Authors of publication: Guo, Zhenqiu; Shi, Taoda; Jiang, Jun; Yang, Liping; Hu, Wenhao
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 5028 - 5033
• a: 8.8875 ± 0.0003 Å
• b: 9.6663 ± 0.0003 Å
• c: 11.175 ± 0.0003 Å
• α: 84.792 ± 0.001°
• β: 76.137 ± 0.001°
• γ: 67.11 ± 0.001°
• Cell volume: 858.67 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No