Information card for entry 2236431

Structure parameters

• Chemical name: 2-(3,5-Dimethyl-1,1-dioxo-2<i>H</i>-1λ^6^,2,6-thiadiazin-4-yl)benzoic acid
• Formula: C12 H12 N2 O4 S
• Calculated formula: C12 H12 N2 O4 S
• Title of publication: 2-(3,5-Dimethyl-1,1-dioxo-2<i>H</i>-1λ^6^,2,6-thiadiazin-4-yl)benzoic acid
• Authors of publication: Bhatt, Nilay; Bhatt, Pralav; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2859
• a: 10.5048 ± 0.0014 Å
• b: 10.4254 ± 0.0013 Å
• c: 11.1294 ± 0.0014 Å
• α: 90°
• β: 92.772 ± 0.004°
• γ: 90°
• Cell volume: 1217.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes