Information card for entry 2220276

Structure parameters

• Chemical name: 2-(1,3-Dioxoisoindolin-2-yl)ethyl 4-methylbenzenesulfonate
• Formula: C17 H15 N O5 S
• Calculated formula: C17 H15 N O5 S
• SMILES: S(=O)(=O)(OCCN1C(=O)c2ccccc2C1=O)c1ccc(C)cc1
• Title of publication: 2-(1,3-Dioxoisoindolin-2-yl)ethyl 4-methylbenzenesulfonate
• Authors of publication: Bartholomä, Mark Daniel; Ouellette, Wayne; Zubieta, Jon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2395
• a: 13.6817 ± 0.0013 Å
• b: 12.5642 ± 0.0012 Å
• c: 19.3194 ± 0.0019 Å
• α: 90°
• β: 107.121 ± 0.002°
• γ: 90°
• Cell volume: 3173.8 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes