Information card for entry 1507525

Structure parameters

• Formula: C14 H21 N3 O5
• Calculated formula: C14 H21 N3 O5
• SMILES: N1(C)[C@]([C@@H]([C@@](N(=O)=O)(CC1)C)CC(=O)C)(C(=O)OCC)C#N
• 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: 6.563 ± 0.0004 Å
• b: 10.748 ± 0.0006 Å
• c: 22.495 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1586.78 ± 0.16 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No