Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021774
Preview
| Coordinates | 2021774.cif |
|---|---|
| Structure factors | 2021774.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>^4^-(2-Aminophenyl)-6-methoxy-5-nitrosopyrimidine-2,4-diamine |
|---|---|
| Formula | C25 H22 N6 O |
| Calculated formula | C25 H22 N6 O |
| SMILES | n1c(nc(c(c1OC)NCc1ccccc1)n1c(nc2ccccc12)c1ccccc1)N |
| Title of publication | A concise and efficient synthesis of amino-substituted (1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)pyrimidine hybrids: synthetic sequence and the molecular and supramolecular structures of six examples |
| Authors of publication | Vicentes, Daniel E.; Rodríguez, Ricaurte; Ochoa, Patricia; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 10 |
| a | 9.7167 ± 0.001 Å |
| b | 16.1179 ± 0.0017 Å |
| c | 13.9936 ± 0.0016 Å |
| α | 90° |
| β | 91.395 ± 0.004° |
| γ | 90° |
| Cell volume | 2190.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0719 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218867 (current) | 2019-09-26 | cif/ hkl/ Adding structures of 2021774, 2021775, 2021776, 2021777, 2021778, 2021779 via cif-deposit CGI script. |
2021774.cif 2021774.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.