Information card for entry 2211566

Structure parameters

• Chemical name: 2-[2-(phenylsulfonyl)ethyl]isoindoline-1,3-dione
• Formula: C16 H13 N O4 S
• Calculated formula: C16 H13 N O4 S
• SMILES: S(=O)(=O)(c1ccccc1)CCN1C(=O)c2c(C1=O)cccc2
• Title of publication: 2-[2-(Phenylsulfonyl)ethyl]isoindoline-1,3-dione
• Authors of publication: Wang, Long-Shuo; Zhou, Fu-Hui; Li, Zhi-Gang; Deng, Jian-Cheng; Xu, Jing-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5565 - o5566
• a: 5.6147 ± 0.0006 Å
• b: 14.1789 ± 0.0016 Å
• c: 18.483 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1471.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes