Information card for entry 2227584

Structure parameters

• Chemical name: 2-(2-Oxothiolan-3-yl)isoindoline-1,3-dione
• Formula: C12 H9 N O3 S
• Calculated formula: C12 H9 N O3 S
• SMILES: S1CCC(N2C(=O)c3ccccc3C2=O)C1=O
• Title of publication: 2-(2-Oxothiolan-3-yl)isoindoline-1,3-dione
• Authors of publication: Raza, Abdul Rauf; Saddiqa, Aisha; Tahir, M. Nawaz; Saddiq, Sadia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2979
• a: 8.0601 ± 0.0013 Å
• b: 6.986 ± 0.0011 Å
• c: 19.709 ± 0.003 Å
• α: 90°
• β: 99.296 ± 0.009°
• γ: 90°
• Cell volume: 1095.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.114
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes