Information card for entry 1555568

Structure parameters

• Chemical name: trans-tert-Butyl (2-(o-tolyl)piperidin-3-yl)carbamate
• Formula: C17 H26 N2 O2
• Calculated formula: C17 H26 N2 O2
• SMILES: O=C(OC(C)(C)C)N[C@@H]1CCCN[C@@H]1c1ccccc1C
• Title of publication: SnAP-eX Reagents for the Synthesis of Exocyclic 3-Amino- and 3-Alkoxypyrrolidines and Piperidines from Aldehydes.
• Authors of publication: Luescher, Michael U.; Bode, Jeffrey W.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2652 - 2655
• a: 13.2033 ± 0.0017 Å
• b: 7.3109 ± 0.0011 Å
• c: 17.144 ± 0.002 Å
• α: 90°
• β: 97.707 ± 0.005°
• γ: 90°
• Cell volume: 1639.9 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• 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: 0.0748
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No