Information card for entry 4033274

Structure parameters

• Common name: (R) N-methyl-3-(4-cyanophenoxy)piperidine
• Chemical name: 4-((1-methylpiperidin-3-yl)oxy)benzonitrile
• Formula: C13 H16 N2 O
• Calculated formula: C13 H16 N2 O
• SMILES: N1(C[C@@H](CCC1)Oc1ccc(cc1)C#N)C
• Title of publication: β-Aminocarbonates in regioselective and ring expansion reactions.
• Authors of publication: Aricò, Fabio; Aldoshin, Alexander S.; Musolino, Manuele; Crisma, Marco; Tundo, Pietro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 7.6666 ± 0.00001 Å
• b: 11.5376 ± 0.00011 Å
• c: 14.24527 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1260.05 ± 0.019 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No