Information card for entry 4033338

Structure parameters

• Formula: C18 H22 Br N O4
• Calculated formula: C18 H22 Br N O4
• SMILES: Brc1ccc([C@H]2/C(=C(O)\C(C)C)C(=O)N(C[C@H]2C(=O)OC)C)cc1.Brc1ccc([C@@H]2/C(=C(O)\C(C)C)C(=O)N(C[C@@H]2C(=O)OC)C)cc1
• 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: 10.3697 ± 0.0019 Å
• b: 8.9 ± 0.002 Å
• c: 40.651 ± 0.007 Å
• α: 90°
• β: 94.374 ± 0.018°
• γ: 90°
• Cell volume: 3740.8 ± 1.3 ų
• Cell temperature: 289.48 ± 0.1 K
• Ambient diffraction temperature: 289.48 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.2069
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No