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Information card for entry 2021776
Preview
| Coordinates | 2021776.cif |
|---|---|
| Structure factors | 2021776.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Methoxy-<i>N</i>^5^-(4-nitrobenzyl)-4-[2-(4-nitrophenyl)-1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl]pyrimidine-2,5-diamine |
|---|---|
| Formula | C25 H20 N8 O5 |
| Calculated formula | C25 H20 N8 O5 |
| SMILES | n1c(nc(c(c1OC)NCc1ccc(cc1)N(=O)=O)n1c(nc2ccccc12)c1ccc(cc1)N(=O)=O)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 | 7.6614 ± 0.0006 Å |
| b | 16.6048 ± 0.0011 Å |
| c | 18.1311 ± 0.0013 Å |
| α | 90° |
| β | 97.101 ± 0.003° |
| γ | 90° |
| Cell volume | 2288.9 ± 0.3 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 | 0.0481 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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. |
2021776.cif 2021776.hkl |
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Users of the data should acknowledge the original authors of the
structural data.