Information card for entry 1504150

Structure parameters

• Formula: C16 H26 N2 O4
• Calculated formula: C16 H26 N2 O4
• SMILES: [C@]123C(=O)NCC[C@H]1[C@H]1CCC(=O)N[C@@]21[C@H](CC(C)C)OC3.O.[C@@]123C(=O)NCC[C@@H]1[C@@H]1CCC(=O)N[C@]21[C@@H](CC(C)C)OC3.O
• Title of publication: 3-4'-Bipiperidines via sequential [4 + 4]-[3,3]-retro-Mannich reactions.
• Authors of publication: Chen, Peiling; Carroll, Patrick J.; Sieburth, Scott McN
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 4540 - 4543
• a: 28.99 ± 0.002 Å
• b: 28.99 ± 0.002 Å
• c: 10.1877 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7414.9 ± 0.9 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No