Information card for entry 4514383

Structure parameters

• Common name: FE01059
• Formula: C18 H17 Br N2 O5
• Calculated formula: C18 H17 Br N2 O5
• SMILES: Brc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccccc2O)N[C@@H]1C(=O)OC)N(=O)=O
• Title of publication: Intramolecular Hydrogen Bond Activation: Thiourea-Organocatalyzed Enantioselective 1,3-Dipolar Cycloaddition of Salicylaldehyde-Derived Azomethine Ylides with Nitroalkenes.
• Authors of publication: Esteban, Francisco; Cieślik, Wioleta; Arpa, Enrique M.; Guerrero-Corella, Andrea; Díaz-Tendero, Sergio; Perles, Josefina; Fernández-Salas, José A; Fraile, Alberto; Alemán, José
• Journal of publication: ACS catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1884 - 1890
• a: 13.9676 ± 0.0003 Å
• b: 23.8405 ± 0.0005 Å
• c: 5.5166 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1837 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No