Information card for entry 2202881

Structure parameters

• Chemical name: 3-(Z)-isobutylidene-1-acetylpiperazine-2,5-dione
• Formula: C10 H14 N2 O3
• Calculated formula: C10 H14 N2 O3
• SMILES: O=C(N1C(=O)C(=C\C(C)C)\NC(=O)C1)C
• Title of publication: Conformational isomerism in 3-(<i>Z</i>)-isobutylidene-1-acetylpiperazine-2,5-dione
• Authors of publication: Wendy A. Loughlin; Michelle A. McCleary; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1807 - o1809
• a: 10.731 ± 0.0018 Å
• b: 10.827 ± 0.003 Å
• c: 9.7916 ± 0.0014 Å
• α: 95.607 ± 0.017°
• β: 94.68 ± 0.013°
• γ: 76.484 ± 0.017°
• Cell volume: 1098.8 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes