Information card for entry 4106661

Structure parameters

• Formula: C18 H22 Cl N O5
• Calculated formula: C18 H22 Cl N O5
• SMILES: Clc1cc([C@H]2NC(C[C@H]2C(=O)C)(C(=O)OCC)C(=O)OCC)ccc1
• Title of publication: Binaphthol-Derived Bisphosphoric Acids Serve as Efficient Organocatalysts for Highly Enantioselective 1,3-Dipolar Cycloaddition of Azomethine Ylides to Electron-Deficient Olefins
• Authors of publication: Long He; Xiao-Hua Chen; De-Nan Wang; Shi-Wei Luo; Wen-Quan Zhang; Jie Yu; Lei Ren; Liu-Zhu Gong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13504 - 13518
• a: 12.6724 ± 0.0006 Å
• b: 5.5879 ± 0.0003 Å
• c: 14.6076 ± 0.0006 Å
• α: 90°
• β: 110.988 ± 0.005°
• γ: 90°
• Cell volume: 965.77 ± 0.09 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No