Information card for entry 2219256

Structure parameters

• Chemical name: 2-(2,5-Dioxotetrahydrofuran-3-yl)isoindoline-1,3-dione
• Formula: C12 H7 N O5
• Calculated formula: C12 H7 N O5
• SMILES: N1(C(=O)c2c(cccc2)C1=O)C1C(=O)OC(=O)C1
• Title of publication: 2-(2,5-Dioxotetrahydrofuran-3-yl)isoindoline-1,3-dione
• Authors of publication: Qian, Shao-Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1663
• a: 12.129 ± 0.002 Å
• b: 5.1385 ± 0.001 Å
• c: 16.818 ± 0.003 Å
• α: 90°
• β: 100.21 ± 0.03°
• γ: 90°
• Cell volume: 1031.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes