Information card for entry 2208499

Structure parameters

• Chemical name: 5-(5-Ethyl-1,3,4-thiadiazol-2-ylaminomethylene)-2,2-dimethyl-1,3-dioxane- 4,6-dione
• Formula: C11 H13 N3 O4 S
• Calculated formula: C11 H13 N3 O4 S
• SMILES: s1c(nnc1NC=C1C(=O)OC(OC1=O)(C)C)CC
• Title of publication: 5-(5-Ethyl-1,3,4-thiadiazol-2-ylaminomethylene)-2,2-dimethyl-1,3-dioxane- 4,6-dione
• Authors of publication: Silva, Luiz Everson da; Joussef, Antonio Carlos; Andrighetti-Fröhner, Carla Regina; Simões, Cláudia Maria Olivra; Bortoluzzi, Adailton José
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1520 - o1521
• a: 10.733 ± 0.002 Å
• b: 9.842 ± 0.001 Å
• c: 24.65 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2603.9 ± 0.6 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes