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Information card for entry 2022651
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| Coordinates | 2022651.cif |
|---|---|
| Structure factors | 2022651.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277166 (current) | 2022-08-09 | cif/ hkl/ Adding structures of 2022650, 2022651 via cif-deposit CGI script. |
2022651.cif 2022651.hkl |
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Users of the data should acknowledge the original authors of the
structural data.