Information card for entry 2221485

Structure parameters

• Common name: 0110422-0159-002
• Chemical name: <i>tert</i>-Butyl 4-(1-methyl-1<i>H</i>-pyrazol-5-yl)piperidine-1-carboxylate
• Formula: C14 H23 N3 O2
• Calculated formula: C14 H23 N3 O2
• SMILES: C1CC(CCN1C(=O)OC(C)(C)C)c1ccnn1C
• Title of publication: <i>tert</i>-Butyl 4-(1-methyl-1<i>H</i>-pyrazol-5-yl)piperidine-1-carboxylate
• Authors of publication: Richter, Daniel; Kath, John C.; Rheingold, Arnold L.; DiPasquale, Antonio; Yanovsky, Alex
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o870
• a: 11.356 ± 0.003 Å
• b: 11.735 ± 0.003 Å
• c: 11.245 ± 0.002 Å
• α: 90°
• β: 100.224 ± 0.003°
• γ: 90°
• Cell volume: 1474.7 ± 0.6 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes