Information card for entry 2237964

Structure parameters

• Chemical name: <i>tert</i>-Butyl <i>N</i>-[(3<i>R</i>,4<i>R</i>)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-<i>N</i>-methylcarbamate
• Formula: C15 H25 N3 O3
• Calculated formula: C15 H25 N3 O3
• SMILES: N#CCC(=O)N1CC[C@H]([C@H](C1)N(C(=O)OC(C)(C)C)C)C
• Title of publication: <i>tert</i>-Butyl <i>N</i>-[(3<i>R</i>,4<i>R</i>)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-<i>N</i>-methylcarbamate
• Authors of publication: Gehringer, Matthias; Forster, Michael; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o935
• a: 7.1786 ± 0.0011 Å
• b: 7.3213 ± 0.001 Å
• c: 16.042 ± 0.002 Å
• α: 90°
• β: 102.196 ± 0.004°
• γ: 90°
• Cell volume: 824.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes