Information card for entry 2215486

Structure parameters

• Common name: N-Chloromethylsaccharin
• Chemical name: 2-Chloromethyl-1,2-benzisothiazole-1,1,3(2<i>H</i>)-trione
• Formula: C8 H6 Cl N O3 S
• Calculated formula: C8 H6 Cl N O3 S
• SMILES: ClCN1S(=O)(=O)c2ccccc2C1=O
• Title of publication: 2-Chloromethyl-1,2-benzisothiazole-1,1,3(2<i>H</i>)-trione
• Authors of publication: Siddiqui, Waseeq Ahmad; Ahmad, Saeed; Khan, Islam Ullah; Siddiqui, Hamid Latif; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4116 - o4116
• a: 9.208 ± 0.005 Å
• b: 8.643 ± 0.004 Å
• c: 12.458 ± 0.006 Å
• α: 90°
• β: 107.46 ± 0.02°
• γ: 90°
• Cell volume: 945.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes