Information card for entry 4514381

Structure parameters

• Common name: AGC-247
• Formula: C20 H20 Cl N O4
• Calculated formula: C20 H20 Cl N O4
• SMILES: [C@]12([C@H]([C@@H]([C@@H](C(=O)OC)[NH2+]2)C)C(=O)Oc2c1cccc2)c1ccccc1.[Cl-]
• 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: 9.027 ± 0.004 Å
• b: 10.076 ± 0.003 Å
• c: 20.28 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1844.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No