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Information card for entry 2101949
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| Coordinates | 2101949.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | N-(4'-bromobenzyloxy)-2-azaspiro[4.4]nonane-1,3-dione |
|---|---|
| Formula | C15 H16 Br N O3 |
| Calculated formula | C15 H16 Br N O3 |
| SMILES | N1(C(=O)C2(CC1=O)CCCC2)OCc1ccc(cc1)Br |
| Title of publication | Crystallographic and Molecular Mechanics Study of Imidooxy Anticonvulsants |
| Authors of publication | Ciechanowicz-Rutkowska, M.; Lieberman, H. F.; Hursthouse, M. B.; Scott, K. R. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 6 |
| Pages of publication | 945 - 952 |
| a | 9.101 ± 0.002 Å |
| b | 12.274 ± 0.002 Å |
| c | 27.27 ± 0.002 Å |
| α | 90° |
| β | 96.544 ± 0.012° |
| γ | 90° |
| Cell volume | 3026.4 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.3109 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for all reflections | 0.2241 |
| Weighted residual factors for significantly intense reflections | 0.1341 |
| Goodness-of-fit parameter for all reflections | 0.514 |
| Goodness-of-fit parameter for significantly intense reflections | 0.803 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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