Information card for entry 2237438

Structure parameters

• Common name: N-bac amine
• Chemical name: <i>tert</i>-Butyl 4-(3,4-dichloroanilino)piperidine-1-carboxylate
• Formula: C16 H22 Cl2 N2 O2
• Calculated formula: C16 H22 Cl2 N2 O2
• SMILES: O=C(N1CCC(CC1)Nc1ccc(c(c1)Cl)Cl)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl 4-(3,4-dichloroanilino)piperidine-1-carboxylate
• Authors of publication: Mehr-un-Nisa; Munawar, Munawar Ali; Hall, Gabriel B.; Roberts, Sue A.; Hruby, Victor J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o205
• a: 9.7825 ± 0.0006 Å
• b: 10.6075 ± 0.0006 Å
• c: 16.8215 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1745.53 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes