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Information card for entry 2204649
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| Coordinates | 2204649.cif |
|---|---|
| Structure factors | 2204649.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H)-one |
|---|---|
| Formula | C17 H13 N3 O2 |
| Calculated formula | C17 H13 N3 O2 |
| SMILES | n1c(c2ccccc2)c(cn(N)c1=O)C(=O)c1ccccc1 |
| Title of publication | 1-Amino-5-benzoyl-4-phenylpyrimidin-2(1<i>H</i>)-one |
| Authors of publication | Dege, Necmi; Şekerci, Memet; Çetin, Ahmet; Dinçer, Muharrem; Gülcan, Mehmet; Cansız, Ahmet; Büyükgüngör, Orhan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 12 |
| Pages of publication | o2476 - o2478 |
| a | 11.7547 ± 0.0011 Å |
| b | 16.6566 ± 0.0011 Å |
| c | 7.2986 ± 0.0006 Å |
| α | 90° |
| β | 101.722 ± 0.007° |
| γ | 90° |
| Cell volume | 1399.2 ± 0.2 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0547 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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