Information card for entry 4033339

Structure parameters

• Formula: C22 H25 N O4
• Calculated formula: C22 H25 N O4
• SMILES: O=C(OC)[C@H]1[C@H](c2c3ccccc3ccc2)C(=C(N(C1)C)C)C(=O)OCC.O=C(OC)[C@@H]1[C@@H](c2c3ccccc3ccc2)C(=C(N(C1)C)C)C(=O)OCC
• 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: 16.8558 ± 0.0011 Å
• b: 8.0593 ± 0.0005 Å
• c: 29.356 ± 0.002 Å
• α: 90°
• β: 105.478 ± 0.007°
• γ: 90°
• Cell volume: 3843.3 ± 0.5 ų
• Cell temperature: 289.23 ± 0.13 K
• Ambient diffraction temperature: 289.23 ± 0.13 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: 0.1125
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No