Information card for entry 2219648

Structure parameters

• Common name: Methyl N-saccharinylmethyl sulfide
• Chemical name: 2-[(Methylsulfanyl)methyl]-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Formula: C9 H9 N O3 S2
• Calculated formula: C9 H9 N O3 S2
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CSC
• Title of publication: 2-[(Methylsulfanyl)methyl]-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Authors of publication: Siddiqui, Waseeq Ahmad; Ahmad, Saeed; Siddiqui, Hamid Latif; Hussain, Rana Altaf; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1897
• a: 7.55 ± 0.003 Å
• b: 17.332 ± 0.008 Å
• c: 9.455 ± 0.003 Å
• α: 90°
• β: 124.26 ± 0.02°
• γ: 90°
• Cell volume: 1022.6 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes