Information card for entry 7112437

Structure parameters

• Formula: C30 H30 N2 O
• Calculated formula: C30 H30 N2 O
• SMILES: OC[C@H]1[C@H](N(c2ccccc2)[C@H](c2ccccc2)C[C@@H]1Nc1ccccc1)c1ccccc1.OC[C@H]1[C@H](Nc2ccccc2)C[C@@H](N(c2ccccc2)[C@H]1c1ccccc1)c1ccccc1
• 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: 7.9799 ± 0.0005 Å
• b: 8.7756 ± 0.0007 Å
• c: 17.288 ± 0.002 Å
• α: 87.612 ± 0.01°
• β: 85.963 ± 0.009°
• γ: 78.796 ± 0.006°
• Cell volume: 1184.15 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1374
• Residual factor for significantly intense reflections: 0.1109
• Weighted residual factors for significantly intense reflections: 0.2762
• Weighted residual factors for all reflections included in the refinement: 0.3099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108841
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No