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Information card for entry 2200452
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| Coordinates | 2200452.cif |
|---|---|
| Structure factors | 2200452.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Aza-bicyclo[3.3.1]nonane-2,4-dione |
|---|---|
| Formula | C8 H11 N O2 |
| Calculated formula | C8 H11 N O2 |
| SMILES | N1C(=O)[C@@H]2C[C@H](C1=O)CCC2.N1C(=O)[C@H]2C[C@@H](C1=O)CCC2 |
| Title of publication | 3-Azabicyclo[3.3.1]nonane-2,4-dione: CSP2001 structure prediction test case No. 1 |
| Authors of publication | Howie, R. Alan; Skakle, Janet M. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 9 |
| Pages of publication | o822 - o824 |
| a | 7.7046 ± 0.0005 Å |
| b | 10.6062 ± 0.0007 Å |
| c | 9.3384 ± 0.0006 Å |
| α | 90° |
| β | 95.033 ± 0.002° |
| γ | 90° |
| Cell volume | 760.16 ± 0.09 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.083 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9 |
| 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
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