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Information card for entry 2206726
Preview
| Coordinates | 2206726.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 5-(N,N-Dimethylammoniomethyl)-2,2-dimethyl-4-oxido-6-oxo-6H-1,3-dioxine |
|---|---|
| Formula | C9 H15 N O4 |
| Calculated formula | C9 H15 N O4 |
| SMILES | C1(C)(C)OC(=O)C(=C([O-])O1)C[NH+](C)C |
| Title of publication | 5-(<i>N</i>,<i>N</i>-Dimethylammoniomethyl)-2,2-dimethyl-4-oxido-6-oxo-6<i>H</i>-1,3-dioxine |
| Authors of publication | Jing-Hua Li; Jin-Huan He; Zhi-Min Jin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 9 |
| Pages of publication | o3106 - o3107 |
| a | 6.7922 ± 0.0005 Å |
| b | 8.4862 ± 0.0008 Å |
| c | 9.1518 ± 0.0008 Å |
| α | 99.81 ± 0.006° |
| β | 101.532 ± 0.003° |
| γ | 92.919 ± 0.005° |
| Cell volume | 507.33 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0442 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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