Information card for entry 4105709

Structure parameters

• Formula: C21 H22 Cl N O2
• Calculated formula: C21 H22 Cl N O2
• SMILES: Clc1ccc([C@H]2[C@@H](N=C(C2)c2ccccc2)C(=O)OC(C)(C)C)cc1
• Title of publication: Pentanidium-Catalyzed Enantioselective Phase-Transfer Conjugate Addition Reactions
• Authors of publication: Ting Ma; Xiao Fu; Choon Wee Kee; Lili Zong; Yuanhang Pan; Kuo-Wei Huang; Choon-Hong Tan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 2828 - 2831
• a: 8.9481 ± 0.0007 Å
• b: 6.2416 ± 0.0005 Å
• c: 16.8398 ± 0.0014 Å
• α: 90°
• β: 94.779 ± 0.002°
• γ: 90°
• Cell volume: 937.24 ± 0.13 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No