Information card for entry 2236886

Structure parameters

• Chemical name: Methyl 2-(2,3,5-trimethyl-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)N=C(C)C(=C(N1C)C)c1c(cccc1)C(=O)OC
• Title of publication: Methyl 2-(2,3,5-trimethyl-1,1-dioxo-2<i>H</i>-1λ^6^,2,6-thiadiazin-4-yl)benzoate
• Authors of publication: Bhatt, Nilay; Bhatt, Pralav; 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: 12
• Pages of publication: o3360
• a: 13.5954 ± 0.0003 Å
• b: 8.0683 ± 0.0002 Å
• c: 25.9554 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2847.09 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes