Information card for entry 2202051

Structure parameters

• Chemical name: (6S)-Methyl-3(3)-methylethyl-piperazine-2-one
• Formula: C8 H16 N2 O
• Calculated formula: C8 H16 N2 O
• SMILES: N1C(=O)[C@H](C(C)C)NC[C@@H]1C
• Title of publication: 6(<i>S</i>)-Methyl-3(<i>S</i>)-(1-methylethyl)piperazin-2-one
• Authors of publication: Sawatzki, Peter; Mikeska, Thomas; Sandhoff, Konrad; Nieger, Martin; Kolter, Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o171 - o173
• a: 8.471 ± 0.002 Å
• b: 9.282 ± 0.001 Å
• c: 11.271 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 886.2 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0321
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes