Information card for entry 4033337

Structure parameters

• Formula: C18 H22 N2 O6
• Calculated formula: C18 H22 N2 O6
• SMILES: O=C(OCC)C1=C(N(C[C@@H]([C@@H]1c1cccc(N(=O)=O)c1)C(=O)OC)C)C.O=C(OCC)C1=C(N(C[C@H]([C@H]1c1cccc(N(=O)=O)c1)C(=O)OC)C)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: 14.5912 ± 0.0007 Å
• b: 8.463 ± 0.0004 Å
• c: 14.9815 ± 0.0009 Å
• α: 90°
• β: 103.38 ± 0.005°
• γ: 90°
• Cell volume: 1799.78 ± 0.17 ų
• Cell temperature: 290.84 ± 0.1 K
• Ambient diffraction temperature: 290.84 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No