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Information card for entry 2200750
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| Coordinates | 2200750.cif |
|---|---|
| Structure factors | 2200750.hkl |
| Original IUCr paper | HTML |
| Formula | C15 H31 I N2 O |
|---|---|
| Calculated formula | C15 H31 I N2 O |
| SMILES | [I-].N1(C(C)(C)C)CC(O)C[NH+](C(C)(C)C)CC(=C)C1 |
| Title of publication | 1,5-Di-<i>tert</i>-butyl-3-hydroxy-7-methylene-1-azonia-5-azacyclooctane iodide |
| Authors of publication | Flippen-Anderson, Judith L.; Axenrod, Theodore; Qi, Lida; Gilardi, Richard D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 12 |
| Pages of publication | o1147 - o1148 |
| a | 26.8737 ± 0.001 Å |
| b | 14.6191 ± 0.0006 Å |
| c | 10.1557 ± 0.0004 Å |
| α | 90° |
| β | 110.323 ± 0.001° |
| γ | 90° |
| Cell volume | 3741.5 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for all reflections included in the refinement | 0.117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
structural data.