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Information card for entry 2012486
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| Coordinates | 2012486.cif |
|---|---|
| Structure factors | 2012486.hkl |
| Original IUCr paper | HTML |
| Common name | triacetone amine monohydrate |
|---|---|
| Chemical name | 2,2,6,6-tetramethylpiperidin-4-one monohydrate |
| Formula | C9 H19 N O2 |
| Calculated formula | C9 H19 N O2 |
| SMILES | O.O=C1CC(NC(C1)(C)C)(C)C |
| Title of publication | Redetermination of the twinned structure of triacetone amine monohydrate |
| Authors of publication | Bond, Andrew D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 2 |
| Pages of publication | o115 - o116 |
| a | 9.086 ± 0.0004 Å |
| b | 13.055 ± 0.0006 Å |
| c | 17.7367 ± 0.0006 Å |
| α | 90° |
| β | 90.084 ± 0.003° |
| γ | 90° |
| Cell volume | 2103.88 ± 0.15 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.075 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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