Information card for entry 2235496

Structure parameters

• Chemical name: Ethyl 2-(3,5-dimethyl-1,1-dioxo-2<i>H</i>-1λ^6^,2,6-thiadiazin-4-yl)benzoate
• Formula: C14 H16 N2 O4 S
• Calculated formula: C14 H16 N2 O4 S
• SMILES: S1(=O)(=O)NC(=C(C(=N1)C)c1c(cccc1)C(=O)OCC)C
• Title of publication: Ethyl 2-(3,5-dimethyl-1,1-dioxo-2<i>H</i>-1λ^6^,2,6-thiadiazin-4-yl)benzoate
• Authors of publication: Bhatt, Nilay; Bhatt, Pralav; Vyas, Kartik B.; Nimavat, Kiran; 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: 7
• Pages of publication: o2160
• a: 10.3943 ± 0.0002 Å
• b: 6.6089 ± 0.0002 Å
• c: 10.6563 ± 0.0003 Å
• α: 90°
• β: 94.982 ± 0.002°
• γ: 90°
• Cell volume: 729.27 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes