Information card for entry 2236439

Structure parameters

• Chemical name: (<i>E</i>)-4-(2-Hydroxy-3-methoxybenzylideneamino)-6-methyl-3- sulfanylidene-3,4-dihydro-1,2,4-triazin-5(2<i>H</i>)-one
• Formula: C12 H12 N4 O3 S
• Calculated formula: C12 H12 N4 O3 S
• SMILES: S=C1N(/N=C/c2c(O)c(OC)ccc2)C(=O)C(=NN1)C
• Title of publication: (<i>E</i>)-4-(2-Hydroxy-3-methoxybenzylideneamino)-6-methyl-3-sulfanylidene-3,4-dihydro-1,2,4-triazin-5(2<i>H</i>)-one
• Authors of publication: Shirinkam, Bahareh; Tabatabaee, Masoumeh; Gassemzadeh, Mitra; Neumuller, Bernhard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2815
• a: 13.679 ± 0.003 Å
• b: 6.799 ± 0.001 Å
• c: 13.797 ± 0.003 Å
• α: 90°
• β: 97.37 ± 0.02°
• γ: 90°
• Cell volume: 1272.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1903
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.687
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes