Information card for entry 2225317

Structure parameters

• Chemical name: 2-[2-(3-Methoxyphenyl)-2-oxoethyl]-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Formula: C16 H13 N O5 S
• Calculated formula: C16 H13 N O5 S
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CC(=O)c1cc(OC)ccc1
• Title of publication: 2-[2-(3-Methoxyphenyl)-2-oxoethyl]-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Authors of publication: Gul, Salman; Siddiqui, Hamid Latif; Ahmad, Matloob; Azam, Muhammad; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o618
• a: 8.9824 ± 0.0003 Å
• b: 8.5801 ± 0.0004 Å
• c: 19.5645 ± 0.0007 Å
• α: 90°
• β: 97.942 ± 0.002°
• γ: 90°
• Cell volume: 1493.37 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.056
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes