Information card for entry 7112436

Structure parameters

• Formula: C34 H32 N4 O6
• Calculated formula: C34 H32 N4 O6
• SMILES: O=C(OC(C)(C)C)C1=C(Nc2ccccc2)C[C@H](N([C@@H]1c1ccc(N(=O)=O)cc1)c1ccccc1)c1ccc(N(=O)=O)cc1
• Title of publication: Organocatalytic asymmetric multicomponent reactions of aromatic aldehydes and anilines with β-ketoesters: facile and atom-economical access to chiral tetrahydropyridines
• Authors of publication: Li, Xuejian; Zhao, Yanyan; Qu, Haijun; Mao, Zhenjun; Lin, Xufeng
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 14
• Pages of publication: 1401 - 1403
• a: 11.5684 ± 0.0002 Å
• b: 10.3734 ± 0.00015 Å
• c: 13.8042 ± 0.0003 Å
• α: 90°
• β: 113.134 ± 0.002°
• γ: 90°
• Cell volume: 1523.35 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0406
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7108840
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No