Information card for entry 7155015

Structure parameters

• Chemical name: Rac-(2R,4R,5R)-tert-butyl 2-(4-chlorophenyl)-4-fluoro-5-hydroxypiperidine-1-carboxylate
• Formula: C16 H21 Cl F N O3
• Calculated formula: C16 H21 Cl F N O3
• SMILES: Clc1ccc(cc1)[C@@H]1N(C[C@H]([C@@H](C1)F)O)C(=O)OC(C)(C)C.Clc1ccc(cc1)[C@H]1N(C[C@@H]([C@H](C1)F)O)C(=O)OC(C)(C)C
• 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: 10.2113 ± 0.0008 Å
• b: 10.8594 ± 0.0009 Å
• c: 15.4503 ± 0.0012 Å
• α: 90°
• β: 102.946 ± 0.001°
• γ: 90°
• Cell volume: 1669.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No