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Information card for entry 2005208
Preview
| Coordinates | 2005208.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-Ethyl-3-(3-pyridyl)isoxazolin-5-one |
|---|---|
| Formula | C10 H10 N2 O2 |
| Calculated formula | C10 H10 N2 O2 |
| SMILES | o1n(c(cc1=O)c1cnccc1)CC |
| Title of publication | 2-Ethyl-3-(3-pyridyl)-5(2<i>H</i>)-isoxazolone |
| Authors of publication | Frydenvang, K.; Brehm, L.; di Biase, R.; Falch, E. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 8 |
| Pages of publication | 2102 - 2105 |
| a | 7.571 ± 0.001 Å |
| b | 7.161 ± 0.0007 Å |
| c | 16.535 ± 0.002 Å |
| α | 90° |
| β | 91.81 ± 0.01° |
| γ | 90° |
| Cell volume | 896.01 ± 0.18 Å3 |
| Cell temperature | 111 ± 2 K |
| Ambient diffraction temperature | 111 ± 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 | 0.0454 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for all reflections | 0.1065 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Goodness-of-fit parameter for all reflections | 1.071 |
| Goodness-of-fit parameter for significantly intense reflections | 1.101 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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