Information card for entry 1507526

Structure parameters

• Formula: C20 H25 F3 N2 O8
• Calculated formula: C20 H23.634 F3 N2 O8
• SMILES: FC(F)(F)C(=O)N1C([C@@H]([C@@](CC1)(C#N)C(=O)OCC)CC(=O)C)(C(=O)OCC)C(=O)OCC.FC(F)(F)C(=O)N1C([C@H]([C@](CC1)(C#N)C(=O)OCC)CC(=O)C)(C(=O)OCC)C(=O)OCC
• Title of publication: A Heterocycle-Forming Double Michael Reaction. [5 + 1] Annulation Route to Highly Substituted and Functionalized Piperidines
• Authors of publication: Hughes, Freddie; Grossman, Robert B.
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 18
• Pages of publication: 2911
• a: 29.928 ± 0.004 Å
• b: 9.445 ± 0.001 Å
• c: 18.951 ± 0.003 Å
• α: 90°
• β: 120.43 ± 0.01°
• γ: 90°
• Cell volume: 4619 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No