Information card for entry 2227251

Structure parameters

• Chemical name: 1-Propyl-1<i>H</i>-2,1-benzothiazin-4(3<i>H</i>)-one 2,2-dioxide
• Formula: C11 H13 N O3 S
• Calculated formula: C11 H13 N O3 S
• SMILES: S1(=O)(=O)N(c2ccccc2C(=O)C1)CCC
• Title of publication: 1-Propyl-1<i>H</i>-2,1-benzothiazin-4(3<i>H</i>)-one 2,2-dioxide
• Authors of publication: Khan, Islam Ullah; Shafiq, Muhammad; Arshad, Muhammad Nadeem
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2839
• a: 7.9448 ± 0.0002 Å
• b: 8.0701 ± 0.0003 Å
• c: 9.6267 ± 0.0002 Å
• α: 87.468 ± 0.002°
• β: 84.097 ± 0.002°
• γ: 64.453 ± 0.001°
• Cell volume: 553.92 ± 0.03 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: 0.0493
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes