Information card for entry 1504152

Structure parameters

• Formula: C21 H38 N2 O7
• Calculated formula: C21 H38 N2 O7
• SMILES: O1[C@H]([C@H]2[NH2+]CCC[C@@H]2[C@H]2[C@@H](C1)C(=O)N(CC2)C)CC(C)C.C(=O)(C(=O)O)[O-].CCO.O1[C@@H]([C@@H]2[NH2+]CCC[C@H]2[C@@H]2[C@H](C1)C(=O)N(CC2)C)CC(C)C.C(=O)(C(=O)O)[O-].CCO
• 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: 10.3811 ± 0.0013 Å
• b: 11.0624 ± 0.0015 Å
• c: 11.7553 ± 0.0014 Å
• α: 109.649 ± 0.002°
• β: 93.374 ± 0.001°
• γ: 115.456 ± 0.002°
• Cell volume: 1114.6 ± 0.2 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: 0.0541
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No