Information card for entry 1504151

Structure parameters

• Formula: C21 H31 N2 O4
• Calculated formula: C22 H36 N2 O5
• SMILES: C1(=O)CC[C@H]2[C@]([C@H](CC(C)C)OCC3=CN(CC[C@@H]23)C(=O)OC(C)(C)C)(N1)OC.C1(=O)CC[C@@H]2[C@@]([C@@H](CC(C)C)OCC3=CN(CC[C@H]23)C(=O)OC(C)(C)C)(N1)OC
• 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: 8.834 ± 0.001 Å
• b: 10.2781 ± 0.0015 Å
• c: 13.2981 ± 0.0019 Å
• α: 90.009 ± 0.011°
• β: 106.126 ± 0.007°
• γ: 98.122 ± 0.009°
• Cell volume: 1147.3 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No