Information card for entry 2206558

Structure parameters

• Chemical name: Methyl 2-(3,5-dichlorophenyl)-5-dimethylamino-3-methyl-1,1-dioxo-1,2,3,4-tetrahydro- 1λ^6^-1,2,4,6-thiatriazine-3-carboxylate
• Formula: C13 H16 Cl2 N4 O4 S
• Calculated formula: C13 H16 Cl2 N4 O4 S
• SMILES: C1(=NS(=O)(=O)N(C(C(=O)OC)(C)N1)c1cc(cc(c1)Cl)Cl)N(C)C
• Title of publication: Methyl 2-(3,5-dichlorophenyl)-5-dimethylamino-3-methyl-1,1-dioxo-1,2,3,4-tetrahydro-1λ^6^,2,4,6-thiatriazine-3-carboxylate
• Authors of publication: Duggan, Peter J.; Fallon, Gary D.; Liepa, Andris J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2694 - o2695
• a: 6.4226 ± 0.0001 Å
• b: 9.7869 ± 0.0002 Å
• c: 13.9309 ± 0.0004 Å
• α: 81.3584 ± 0.0008°
• β: 88.7526 ± 0.0009°
• γ: 79.765 ± 0.002°
• Cell volume: 851.93 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes