Information card for entry 7159449

Structure parameters

• Formula: C21 H20 N2 O3
• Calculated formula: C21 H20 N2 O3
• SMILES: O(c1ccc(C2=C(CN(c3ccccc3)CC2C(=O)OC)C#N)cc1)C
• Title of publication: Catalyst-free inverse-electron-demand aza-Diels-Alder reaction of 4,4-dicyano-2-methylenebut-3-enoates and 1,3,5-triazinanes: access to polysubstituted tetrahydropyridines.
• Authors of publication: Yang, Dezhi; Zhu, Meng; Wang, Taimin; He, Yixuan; Xie, Lang; Zhang, Jiayong; Cheng, Bin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 26
• Pages of publication: 5413 - 5418
• a: 9.7031 ± 0.0007 Å
• b: 10.4099 ± 0.0007 Å
• c: 17.796 ± 0.001 Å
• α: 90°
• β: 95.421 ± 0.002°
• γ: 90°
• Cell volume: 1789.5 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No