Information card for entry 4027787

Structure parameters

• Formula: C27 H28 N2 O4
• Calculated formula: C27 H28 N2 O4
• SMILES: O(Cc1ccccc1)C(=O)N[C@@H]1[C@@H](N(C(=O)OCc2ccccc2)CCC1)c1ccccc1.O(Cc1ccccc1)C(=O)N[C@H]1[C@H](N(C(=O)OCc2ccccc2)CCC1)c1ccccc1
• Title of publication: Stereoselective Approach to cis-2,3-Disubstituted Piperidines via Reduction of N-Acyliminium Ion Intermediate: Enantioselective Synthesis of (+)-(2S,3S)-CP-99,994
• Authors of publication: Prakash R. Sultane; Ramakrishna G. Bhat
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 11349 - 11354
• a: 10.7606 ± 0.0014 Å
• b: 21.095 ± 0.003 Å
• c: 9.8744 ± 0.0013 Å
• α: 90°
• β: 92.642 ± 0.003°
• γ: 90°
• Cell volume: 2239.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1542
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No