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Information card for entry 2021129
Preview
| Coordinates | 2021129.cif |
|---|---|
| Structure factors | 2021129.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>^4^-{2-[(Ethoxymethylidene)amino]phenyl}-6-methoxy-5-nitrosopyrimidine-2,4-diamine dimethyl sulfoxide monosolvate |
|---|---|
| Formula | C16 H22 N6 O4 S |
| Calculated formula | C16 H22 N6 O4 S |
| SMILES | n1c(nc(c(c1Nc1c(cccc1)/N=C/OCC)N=O)OC)N.S(=O)(C)C |
| Title of publication | A concise synthesis of a highly substituted 6-(1<i>H</i>-benzimidazol-1-yl)-5-nitrosopyrimidin-2-amine: synthetic sequence and the molecular and supramolecular structures of one product and two intermediates |
| Authors of publication | Cobo, Justo; Vicentes, Daniel E.; Rodríguez, Ricaurte; Marchal, Antonio; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 6 |
| a | 10.8498 ± 0.0011 Å |
| b | 17.2238 ± 0.0015 Å |
| c | 11.3806 ± 0.0011 Å |
| α | 90° |
| β | 115.351 ± 0.003° |
| γ | 90° |
| Cell volume | 1921.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207903 (current) | 2018-05-22 | cif/ hkl/ Adding structures of 2021128, 2021129 via cif-deposit CGI script. |
2021129.cif 2021129.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.