Information card for entry 7159836

Structure parameters

• Formula: C20 H24 Cl F2 N O4
• Calculated formula: C20 H24 Cl F2 N O4
• SMILES: Clc1ccc([C@]2(N(CC[C@]3(C2)CC3(F)F)C(=O)OC(C)(C)C)C(=O)OC)cc1
• Title of publication: Synthesis of enantioenriched spirocyclic 2-arylpiperidines via kinetic resolution
• Authors of publication: Choi, Anthony; Das, Anjan; Meijer, Anthony J. H. M.; Proietti Silvestri, Ilaria; Coldham, Iain
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 1602 - 1607
• a: 8.252 ± 0.007 Å
• b: 10.441 ± 0.011 Å
• c: 12.226 ± 0.01 Å
• α: 90°
• β: 100.816 ± 0.01°
• γ: 90°
• Cell volume: 1034.7 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No