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Information card for entry 2012827
Preview
| Coordinates | 2012827.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Ethyl N-[2-benzylamino-6-benzyloxy-5-nitrosopyrimidin-4-yl]glycinate |
|---|---|
| Formula | C22 H23 N5 O4 |
| Calculated formula | C22 H23 N5 O4 |
| SMILES | n1c(NCc2ccccc2)nc(NCC(=O)OCC)c(N=O)c1OCc1ccccc1 |
| Title of publication | Ethyl <i>N</i>-(2-benzylamino-6-benzyloxy-5-nitrosopyrimidin-4-yl)glycinate: sheets built from a three-centre N—H···(N,O), and two-centre C—H···O and C—H···π(arene) hydrogen bonds |
| Authors of publication | Low, John N.; Glidewell, Christopher; Quesada, Antonio; Nogueras, Manuel; Sánchez, Adolfo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 7 |
| Pages of publication | o425 - o427 |
| a | 15.2278 ± 0.0008 Å |
| b | 15.8992 ± 0.0005 Å |
| c | 8.5558 ± 0.0003 Å |
| α | 90° |
| β | 97.586 ± 0.0011° |
| γ | 90° |
| Cell volume | 2053.31 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1684 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.1373 |
| Weighted residual factors for all reflections included in the refinement | 0.1761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|
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Users of the data should acknowledge the original authors of the
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