Information card for entry 2222732

Structure parameters

• Chemical name: 2-[2-(Methylsulfonyl)ethyl]isoindoline-1,3-dione
• Formula: C11 H11 N O4 S
• Calculated formula: C11 H11 N O4 S
• SMILES: S(=O)(=O)(CCN1C(=O)c2ccccc2C1=O)C
• Title of publication: 2-[2-(Methylsulfonyl)ethyl]isoindoline-1,3-dione
• Authors of publication: Tang, Qiong; Feng, Qi; Xu, Jian; Yao, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1932
• a: 7.603 ± 0.0015 Å
• b: 17.766 ± 0.004 Å
• c: 8.994 ± 0.0018 Å
• α: 90°
• β: 112.31 ± 0.03°
• γ: 90°
• Cell volume: 1123.9 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes