Information card for entry 2238239

Structure parameters

• Common name: Cythioate
• Chemical name: <i>O</i>,<i>O</i>-Dimethyl <i>O</i>-(4-sulfamoylphenyl) phosphorothioate
• Formula: C8 H12 N O5 P S2
• Calculated formula: C8 H12 N O5 P S2
• SMILES: S=P(Oc1ccc(cc1)S(=O)(=O)N)(OC)OC
• Title of publication: <i>O</i>,<i>O</i>-Dimethyl <i>O</i>-(4-sulfamoylphenyl) phosphorothioate (cythioate)
• Authors of publication: Zhao, Puhan; Baughman, Russell G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1042
• a: 6.6634 ± 0.0002 Å
• b: 8.5514 ± 0.0003 Å
• c: 11.8716 ± 0.0005 Å
• α: 90°
• β: 105.067 ± 0.003°
• γ: 90°
• Cell volume: 653.21 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes