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Information card for entry 2020204
Preview
| Coordinates | 2020204.cif |
|---|---|
| Structure factors | 2020204.hkl |
| Original IUCr paper | HTML |
| Common name | sulfameter III |
|---|---|
| Chemical name | 4-Amino-<i>N</i>-(5-methoxypyrimidin-2-yl)benzenesulfonamide |
| Formula | C11 H12 N4 O3 S |
| Calculated formula | C11 H12 N4 O3 S |
| SMILES | S(=O)(=O)(Nc1ncc(OC)cn1)c1ccc(N)cc1 |
| Title of publication | Hirshfeld surface analysis of sulfameter (polymorph III), sulfameter dioxane monosolvate and sulfameter tetrahydrofuran monosolvate, all at 296K |
| Authors of publication | Tailor, Sanjay M.; Patel, Urmila H. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| a | 8.356 ± 0.0003 Å |
| b | 26.8244 ± 0.001 Å |
| c | 11.8293 ± 0.0004 Å |
| α | 90° |
| β | 109.73 ± 0.001° |
| γ | 90° |
| Cell volume | 2495.82 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0572 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181872 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02 |
2020204.cif 2020204.hkl |
| 167921 | 2015-10-14 | cif/ hkl/ Adding structures of 2020204, 2020205, 2020206 via cif-deposit CGI script. |
2020204.cif 2020204.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.