Information card for entry 1507524

Structure parameters

• Formula: C17 H23 N3 O5
• Calculated formula: C17 H23 N3 O5
• SMILES: CN1[C@]([C@@H]([C@@](CC1)(C#N)C(=O)OCC)CC(=O)C)(C(=O)OCC)C#N.CN1[C@@]([C@H]([C@](CC1)(C#N)C(=O)OCC)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: 7.926 ± 0.0016 Å
• b: 8.64 ± 0.0017 Å
• c: 26.257 ± 0.005 Å
• α: 90°
• β: 93.35 ± 0.03°
• γ: 90°
• Cell volume: 1795 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 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: 0.0704
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No