Information card for entry 1501911

Structure parameters

• Formula: C23 H26 N4 O5
• Calculated formula: C23 H26 N4 O5
• SMILES: CCOC(=O)N([C@]1(Cc2ccccc2)C(=NN(C1=O)c1ccccc1)C)NC(=O)OCC
• Title of publication: Asymmetric α-amination of 4-substituted pyrazolones catalyzed by a chiral Gd(OTf)3/N,N'-dioxide complex: highly enantioselective synthesis of 4-amino-5-pyrazolone derivatives.
• Authors of publication: Yang, Zhigang; Wang, Zhen; Bai, Sha; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 596 - 599
• a: 17.639 ± 0.003 Å
• b: 13.026 ± 0.002 Å
• c: 12.1899 ± 0.0018 Å
• α: 90°
• β: 122.269 ± 0.009°
• γ: 90°
• Cell volume: 2368.2 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No