Information card for entry 2022651

Structure parameters

• Chemical name: Methyl 2-{[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]methyl}benzoate
• Formula: C24 H20 N4 O4 S
• Calculated formula: C24 H20 N4 O4 S
• SMILES: c1(nnc(c(c2ccccc2)n1)c1ccccc1)NS(=O)(=O)Cc1c(C(=O)OC)cccc1
• Title of publication: Synthesis, structure and sulfonamide–sulfonimide tautomerism of sulfonamide–1,2,4-triazine derivatives
• Authors of publication: Branowska, Danuta; Wysocki, Waldemar; Wolińska, Ewa; Koc, Karolina; Stańska, Katarzyna; Mirosław, Barbara; Karczmarzyk, Zbigniew
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 9
• a: 10.919 ± 0.002 Å
• b: 8.0871 ± 0.0016 Å
• c: 24.875 ± 0.005 Å
• α: 90°
• β: 96.65 ± 0.03°
• γ: 90°
• Cell volume: 2181.8 ± 0.7 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.2526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes