Information card for entry 2233548

Structure parameters

• Chemical name: 3-(Propan-2-yloxy)-1,2-benzothiazole 1,1-dioxide
• Formula: C10 H11 N O3 S
• Calculated formula: C10 H11 N O3 S
• SMILES: S1(=O)(=O)N=C(OC(C)C)c2c1cccc2
• Title of publication: 3-(Propan-2-yloxy)-1,2-benzothiazole 1,1-dioxide
• Authors of publication: Khan, Muneeb Hayat; Khan, Islam Ullah; Mughal, Shumaila Younas; Akkurt, Mehmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o507
• a: 8.1899 ± 0.0003 Å
• b: 8.8361 ± 0.0004 Å
• c: 8.9045 ± 0.0004 Å
• α: 101.624 ± 0.002°
• β: 106.694 ± 0.001°
• γ: 114.898 ± 0.001°
• Cell volume: 519.89 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes