Information card for entry 7155016

Structure parameters

• Chemical name: Rac-(2R,4R,5R)-tert-butyl 4-fluoro-5-hydroxy-2-(p-tolyl)piperidine-1-carboxylate
• Formula: C17 H24 F N O3
• Calculated formula: C17 H24 F N O3
• SMILES: c1(ccc(cc1)C)[C@H]1C[C@H]([C@@H](CN1C(=O)OC(C)(C)C)O)F.c1(ccc(cc1)C)[C@@H]1C[C@@H]([C@H](CN1C(=O)OC(C)(C)C)O)F
• Title of publication: Conformation-induced regioselective and divergent opening of epoxides by fluoride: facile access to hydroxylated fluoro-piperidines.
• Authors of publication: Yan, Nan; Fang, Zheng; Liu, Qing-Quan; Guo, Xiao-Hong; Hu, Xiang-Guo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3469 - 3475
• a: 10.0718 ± 0.0018 Å
• b: 10.9443 ± 0.0019 Å
• c: 15.782 ± 0.003 Å
• α: 90°
• β: 102.965 ± 0.002°
• γ: 90°
• Cell volume: 1695.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No