Information card for entry 2224844

Structure parameters

• Chemical name: (3<i>R</i>,8a<i>S</i>)-3-Ethylperhydropyrrolo[1,2-<i>a</i>]pyrazine-1,4-dione
• Formula: C9 H14 N2 O2
• Calculated formula: C9 H14 N2 O2
• SMILES: C1(=O)[C@@H]2CCCN2C(=O)[C@@H](CC)N1
• Title of publication: (3<i>R</i>,8a<i>S</i>)-3-Ethylperhydropyrrolo[1,2-<i>a</i>]pyrazine-1,4-dione
• Authors of publication: Bortoluzzi, Adailton J.; Souza, Luciana B. P.; Joussef, Antonio C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o417 - o418
• a: 6.8657 ± 0.0004 Å
• b: 9.9258 ± 0.0017 Å
• c: 7.004 ± 0.0005 Å
• α: 90°
• β: 90.892 ± 0.006°
• γ: 90°
• Cell volume: 477.25 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.074
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes