Information card for entry 4130166

Structure parameters

• Formula: C20 H20 Cl N2 O4
• Calculated formula: C20 H19 Cl N2 O4
• SMILES: c1(ccc(cc1)C1=NN([C@@H]([C@@H](C1)O)CC(=O)OC)C(=O)c1ccccc1)Cl.c1(ccc(cc1)C1=NN([C@H]([C@H](C1)O)CC(=O)OC)C(=O)c1ccccc1)Cl
• Title of publication: Cu(I)-Catalyzed Asymmetric Multicomponent Cascade Inverse Electron-Demand Aza-Diels-Alder/Nucleophilic Addition/Ring-Opening Reaction Involving 2-Methoxyfurans as Efficient Dienophiles.
• Authors of publication: Huang, Rong; Chang, Xin; Li, Jun; Wang, Chun-Jiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 12
• Pages of publication: 3998 - 4001
• a: 5.8557 ± 0.0009 Å
• b: 9.2297 ± 0.0013 Å
• c: 17.447 ± 0.003 Å
• α: 96.214 ± 0.002°
• β: 95.884 ± 0.002°
• γ: 90.396 ± 0.002°
• Cell volume: 932.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No