Information card for entry 2213868

Structure parameters

• Chemical name: <i>O</i>-Butyl S-(1,1,3-trioxobenz[<i>d</i>]isothiazol-2-yl)methyl dithiocarbonate
• Formula: C13 H15 N O4 S3
• Calculated formula: C13 H15 N O4 S3
• SMILES: S1(=O)(=O)N(C(=O)c2ccccc12)CSC(=S)OCCCC
• Title of publication: <i>O</i>-Butyl <i>S</i>-(1,1,3-trioxobenz[<i>d</i>]isothiazol-2-yl)methyl dithiocarbonate
• Authors of publication: Mehmet Akkurt; Selvi Karaca; Ertan Şahin; Özlen Güzel; Aydın Salman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2974 - o2974
• a: 8.8191 ± 0.0003 Å
• b: 13.4997 ± 0.0002 Å
• c: 14.7531 ± 0.0002 Å
• α: 70.27 ± 0.003°
• β: 85.255 ± 0.005°
• γ: 89.696 ± 0.005°
• Cell volume: 1647.17 ± 0.07 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1917
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes