Information card for entry 2013890

Structure parameters

• Formula: C9 H17 N O2
• Calculated formula: C9 H17 N O2
• SMILES: CC(C[C@H]1C[C@@H](O)CC(=O)N1)C
• Title of publication: (6<i>S</i>)-6-Isobutylpiperidine-2,4-dione and (4<i>R</i>,6<i>S</i>)/(4<i>S</i>,6<i>S</i>)-4-hydroxy-6-isobutylpiperidin-2-one
• Authors of publication: Didierjean, Claude; Marin, Julien; Wenger, Emmanuel; Briand, Jean-Paul; Aubry, Andre; Guichard, Gilles
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o204 - o207
• a: 12.9121 ± 0.0006 Å
• b: 5.3871 ± 0.0003 Å
• c: 14.8945 ± 0.0007 Å
• α: 90°
• β: 109.692 ± 0.002°
• γ: 90°
• Cell volume: 975.45 ± 0.09 ų
• Cell temperature: 100 ± 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 significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No