Information card for entry 4036125

Structure parameters

• Formula: C21 H23 N3 O5
• Calculated formula: C21 H23 N3 O5
• SMILES: O(C(C)(C)C)C(=O)N[C@@]1(C(=O)N(c2c1cccc2)Cc1ccccc1)CN(=O)=O
• Title of publication: Chiral bifunctional guanidine-catalyzed enantioselective Aza-Henry reaction of isatin-derived ketimines.
• Authors of publication: Fang, Bing; Liu, Xiaohua; Zhao, Jiannan; Tang, Yu; Lin, Lili; Feng, Xiaoming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 3332 - 3338
• a: 9.3627 ± 0.0004 Å
• b: 9.4005 ± 0.0003 Å
• c: 11.8314 ± 0.0005 Å
• α: 90°
• β: 97.518 ± 0.004°
• γ: 90°
• Cell volume: 1032.38 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No