Information card for entry 1508374

Structure parameters

• Chemical name: tert-Butyl 4-(2-tert-butoxy-2-oxoethyl)piperizine-1-carboxylate
• Formula: C15 H28 N2 O4
• Calculated formula: C15 H28 N2 O4
• SMILES: N1(CCN(CC1)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Title of publication: Synthesis and Molecular Structure of tert-Butyl 4-(2-tert-butoxy-2-oxoethyl)piperazine-1-carboxylate
• Authors of publication: Mamat, Constantin; Flemming, Anke; Köckerling, Martin
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 90 - 95
• a: 8.4007 ± 0.0002 Å
• b: 16.4716 ± 0.0004 Å
• c: 12.4876 ± 0.0003 Å
• α: 90°
• β: 90.948 ± 0.001°
• γ: 90°
• Cell volume: 1727.71 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0801
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No