Information card for entry 1532833

Structure parameters

• Chemical name: dibenzylammonium (3R,6R)-6-methyl-2-oxopiperidine -3-carboxylate
• Formula: C21 H28 N2 O4
• Calculated formula: C21 H28 N2 O4
• SMILES: C[C@@H]1CC[C@H](C(=O)N1)C(=O)[O-].c1(ccccc1)C[NH2+]Cc1ccccc1.O
• Title of publication: Synthesis of ((3R,6R)-6-Methylpiperidin-3-yl)methanol via Biocatalytic Transamination and Crystallization-Induced Dynamic Resolution
• Authors of publication: Chung, John Y. L.; Marcune, Benjamin; Strotman, Hallena R.; Petrova, Rositza I.; Moore, Jeffrey C.; Dormer, Peter G.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2015
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 1418
• a: 8.7278 ± 0.0003 Å
• b: 9.6635 ± 0.0004 Å
• c: 46.6791 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3937 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0605
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No