Information card for entry 1513439

Structure parameters

• Chemical name: tert-butyl 2-methyl-5-(o-tolyl)piperazine-1-carboxylate
• Formula: C17 H26 N2 O2
• Calculated formula: C17 H26 N2 O2
• SMILES: O(C(C)(C)C)C(=O)N1C[C@@H](NC[C@@H]1C)c1ccccc1C.O(C(C)(C)C)C(=O)N1C[C@H](NC[C@H]1C)c1ccccc1C
• Title of publication: SnAP Reagents for the Synthesis of Piperazines and Morpholines.
• Authors of publication: Luescher, Michael U.; Vo, Cam-Van T; Bode, Jeffrey W.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1236 - 1239
• a: 13.224 ± 0.002 Å
• b: 6.1677 ± 0.001 Å
• c: 22.599 ± 0.003 Å
• α: 90°
• β: 118.413 ± 0.009°
• γ: 90°
• Cell volume: 1621.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 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: 0.1148
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No