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Information card for entry 2010599
Preview
| Coordinates | 2010599.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C18 H6 F6 N2 O4 |
|---|---|
| Calculated formula | C18 H6 F6 N2 O4 |
| SMILES | O=c1oc(nc2c1cc(cc2)c1ccc2c(c1)c(=O)oc(n2)C(F)(F)F)C(F)(F)F |
| Title of publication | A series of three bis[2-(methyl/trifluoromethyl)-4<i>H</i>-3,1-benzoxazin-4-one] compounds |
| Authors of publication | Kovalevsky, A. Yu.; Ponomarev, I. I. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 2 |
| Pages of publication | 260 - 262 |
| a | 10.509 ± 0.002 Å |
| b | 5.0144 ± 0.0007 Å |
| c | 15.397 ± 0.003 Å |
| α | 90° |
| β | 95.35 ± 0.02° |
| γ | 90° |
| Cell volume | 807.8 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.077 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for all reflections | 0.174 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections | 1.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.248 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.