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Information card for entry 2006499
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| Coordinates | 2006499.cif |
|---|---|
| Structure factors | 2006499.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-iodo-6-(n-pentyl)-2-oxazineone |
|---|---|
| Formula | C9 H16 I N O2 |
| Calculated formula | C9 H16 I N O2 |
| SMILES | CCCCC[C@H]1OC(=O)NC[C@H]1I.CCCCC[C@@H]1OC(=O)NC[C@@H]1I |
| Title of publication | Intermediates for the Convenient Synthesis of Bicyclic Aziridinocarbamates |
| Authors of publication | Mague, Joel T.; Ensley, Harry E.; Ling, Jing |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 9 |
| Pages of publication | 1347 - 1350 |
| a | 42.768 ± 0.009 Å |
| b | 11.338 ± 0.002 Å |
| c | 10.123 ± 0.001 Å |
| α | 90° |
| β | 102.16 ± 0.01° |
| γ | 90° |
| Cell volume | 4798.5 ± 1.4 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.086 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.05 |
| Goodness-of-fit parameter for significantly intense reflections | 1.86 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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