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Information card for entry 1543417
Preview
| Coordinates | 1543417.cif |
|---|---|
| Structure factors | 1543417.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4<i>E</i>)-1-Phenyl-4-{[(pyridin-2-yl)amino]methylidene}pyrazolidine-3,5-dione |
|---|---|
| Formula | C15 H12 N4 O2 |
| Calculated formula | C15 H12 N4 O2 |
| SMILES | O=C1N(NC(=O)/C1=C\Nc1ncccc1)c1ccccc1 |
| Title of publication | (4<i>E</i>)-1-Phenyl-4-{[(pyridin-2-yl)amino]methylidene}pyrazolidine-3,5-dione |
| Authors of publication | Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Khodairy, Ahmed; Albayati, Mustafa R.; Ahmed, Eman A. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | x160909 |
| a | 6.2175 ± 0.0002 Å |
| b | 10.2646 ± 0.0004 Å |
| c | 20.7094 ± 0.0008 Å |
| α | 102.511 ± 0.002° |
| β | 94.343 ± 0.002° |
| γ | 95.263 ± 0.002° |
| Cell volume | 1278.63 ± 0.08 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.075 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for significantly intense reflections | 0.1648 |
| Weighted residual factors for all reflections included in the refinement | 0.1706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183356 (current) | 2016-06-11 | cif/ hkl/ Adding structures of 1543417 via cif-deposit CGI script. |
1543417.cif 1543417.hkl |
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Users of the data should acknowledge the original authors of the
structural data.