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Information card for entry 2011848
Preview
| Coordinates | 2011848.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C12 H14 Br F N2 O3 |
|---|---|
| Calculated formula | C12 H14 Br F N2 O3 |
| SMILES | [Br-].C1[C@](C2=[NH+]CCN2)(Oc2cccc(F)c2O1)OC |
| Title of publication | Absolute configuration of (+)-(<i>S</i>)-2-(5-fluoro-2-methoxy-1,4-benzodioxan-2-yl)imidazolinium bromide |
| Authors of publication | Belin, Renaud; Tillard, Monique; Maurel, Jean-Louis; Ribet, Jean-Paul |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 4 |
| Pages of publication | 483 - 484 |
| a | 8.22 ± 0.003 Å |
| b | 9.365 ± 0.003 Å |
| c | 17.89 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1377.2 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0881 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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