Information card for entry 2221925

Structure parameters

• Common name: Deacetyl tenuazonic acid
• Chemical name: (5<i>S</i>)-5-[(1<i>S</i>)-1-methylpropyl]pyrrolidine-2,4-dione
• Formula: C8 H13 N O2
• Calculated formula: C8 H13 N O2
• SMILES: O=C1N[C@H](C(=O)C1)[C@H](CC)C
• Title of publication: Deacetyl tenuazonic acid
• Authors of publication: Siegel, David; Koch, Matthias; Emmerling, Franziska; Nehls, Irene
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1201
• a: 5.0114 ± 0.0004 Å
• b: 7.7961 ± 0.0004 Å
• c: 10.9919 ± 0.001 Å
• α: 90°
• β: 95.778 ± 0.004°
• γ: 90°
• Cell volume: 427.26 ± 0.06 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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 all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes