Information card for entry 4033340

Structure parameters

• Formula: C22 H25 N O4
• Calculated formula: C22 H25 N O4
• SMILES: O=C1N(C[C@H]([C@H](c2cccc3ccccc23)/C1=C(O)\C(C)C)C(=O)OC)C.O=C1N(C[C@@H]([C@@H](c2cccc3ccccc23)/C1=C(O)\C(C)C)C(=O)OC)C
• Title of publication: Organocatalytic Synthesis of 4-Aryl-1,2,3,4-tetrahydropyridines from Morita-Baylis-Hillman Carbonates through a One-Pot Three-Component Cyclization.
• Authors of publication: Wei, Jian; Li, Yuntong; Tao, Cheng; Wang, Huifei; Cheng, Bin; Zhai, Hongbin; Li, Yun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 2
• Pages of publication: 835 - 842
• a: 8.5277 ± 0.0006 Å
• b: 28.377 ± 0.002 Å
• c: 8.7497 ± 0.0006 Å
• α: 90°
• β: 108.934 ± 0.007°
• γ: 90°
• Cell volume: 2002.8 ± 0.3 ų
• Cell temperature: 294.89 ± 0.1 K
• Ambient diffraction temperature: 294.89 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No