Information card for entry 2206496

Structure parameters

• Formula: C9 H12 N4 O5
• Calculated formula: C9 H12 N4 O5
• SMILES: c1nncn1NC=C1C(=O)OC(OC1=O)(C)C.O
• Title of publication: 2,2-Dimethyl-5-(4<i>H</i>-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dione monohydrate
• Authors of publication: Joussef, Antonio C.; Silva, Liuz Everson da; Bortoluzzi, Adailton J.; Foro, Sabine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2642 - o2643
• a: 18.012 ± 0.005 Å
• b: 5.356 ± 0.005 Å
• c: 12.937 ± 0.005 Å
• α: 90°
• β: 108.786 ± 0.005°
• γ: 90°
• Cell volume: 1181.6 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes