Information card for entry 7244330

Structure parameters

• Formula: C16 H19 N O3 S
• Calculated formula: C16 H19 N O3 S
• SMILES: S(=C1C(=O)N2[C@@H](CO[C@@]2(CC1=O)C)c1ccccc1)(C)C
• Title of publication: Diastereoselective synthesis of new zwitterionic bicyclic lactams, scaffolds for construction of 2-substituted-4-hydroxy piperidine and its pipecolic acid derivatives
• Authors of publication: Reyes-Bravo, Enrique; Gnecco, Dino; Juárez, Jorge R.; Orea, María L.; Bernès, Sylvain; Aparicio, David M.; Terán, Joel L.
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 4187 - 4190
• a: 5.4649 ± 0.0001 Å
• b: 10.7205 ± 0.0004 Å
• c: 26.0834 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1528.13 ± 0.08 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• 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: 0.0342
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No