Information card for entry 7057752

Structure parameters

• Formula: C20 H17 N5 O6 S
• Calculated formula: C20 H17 N5 O6 S
• Title of publication: Facile synthesis of novel 3,4,5-trisubstituted-1,2,4-triazin-6(1H)-ones via a sequential Ugi‒Smiles type/nucleophilic substitution/cyclization reaction
• Authors of publication: Ramezanpour, Sorour; Rezaei, Mohammad Nasim; Vaezghaemi, Aref; Rominger, Frank
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 21
• Pages of publication: 17533
• a: 17.429 ± 0.0004 Å
• b: 14.9664 ± 0.0004 Å
• c: 15.2497 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3977.87 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No