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Information card for entry 2006277
Preview
| Coordinates | 2006277.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (N-Boc-amino)acetonitrile |
|---|---|
| Formula | C7 H12 N2 O2 |
| Calculated formula | C7 H12 N2 O2 |
| SMILES | N#CCNC(=O)OC(C)(C)C |
| Title of publication | (<i>tert</i>-Butoxycarbonylamino)acetonitrile |
| Authors of publication | Sood, Geeta; Schwalbe, Carl H.; Fraser, William |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 7 |
| Pages of publication | 959 - 961 |
| a | 8.5261 ± 0.0007 Å |
| b | 10.012 ± 0.0007 Å |
| c | 10.2216 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 872.55 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0295 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for all reflections | 0.0843 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Goodness-of-fit parameter for all reflections | 1.084 |
| Goodness-of-fit parameter for significantly intense reflections | 1.082 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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