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Information card for entry 2022998
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| Coordinates | 2022998.cif |
|---|---|
| Structure factors | 2022998.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-[6-Amino-4-(methylsulfanyl)-1,2-dihydro-1,3,5-triazin-2-ylidene]benzenesulfonamide |
|---|---|
| Formula | C10 H11 N5 O2 S2 |
| Calculated formula | C10 H11 N5 O2 S2 |
| SMILES | [nH]1c(nc(nc1N)SC)=NS(=O)(=O)c1ccccc1 |
| Title of publication | An unexpected tautomer: synthesis and crystal structure of <i>N</i>-[6-amino-4-(methyl-sulfan-yl)-1,2-di-hydro-1,3,5-triazin-2-yl-idene]benzenesulfonamide. |
| Authors of publication | Mohamed-Ezzat, Reham A; Elgemeie, Galal H.; Jones, Peter G. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 2 |
| Pages of publication | 120 - 124 |
| a | 5.44832 ± 0.00009 Å |
| b | 9.03714 ± 0.00014 Å |
| c | 26.1141 ± 0.0004 Å |
| α | 90° |
| β | 92.9914 ± 0.0014° |
| γ | 90° |
| Cell volume | 1284.03 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 0.13 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 | 0.0312 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290323 (current) | 2024-03-05 | cif/ Updating files of 2022998 Original log message: Adding full bibliography for 2022998.cif. |
2022998.cif 2022998.hkl |
| 289005 | 2024-01-10 | cif/ hkl/ Adding structures of 2022998 via cif-deposit CGI script. |
2022998.cif 2022998.hkl |
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