Information card for entry 2209346

Structure parameters

• Chemical name: 2-(2,6-Dioxo-3,4,5,6-tetrahydro-2H-pyran-3-yl)-2,3-dihydro- 1H-isoindole-1,3-dione
• Formula: C13 H9 N O5
• Calculated formula: C13 H9 N O5
• SMILES: O=C1N(C(=O)c2c1cccc2)C1CCC(=O)OC1=O
• Title of publication: 2-(2,6-Dioxo-3,4,5,6-tetrahydro-2<i>H</i>-pyran-3-yl)-2,3-dihydro-1<i>H</i>-isoindole-1,3-dione
• Authors of publication: Qian, Shao-Song; Cui, Hong-You; Zhao, Bo-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2276 - o2277
• a: 11.868 ± 0.002 Å
• b: 10.254 ± 0.002 Å
• c: 19.833 ± 0.004 Å
• α: 90°
• β: 106.51 ± 0.03°
• γ: 90°
• Cell volume: 2314.1 ± 0.8 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: 0.0817
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes