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Information card for entry 2000578
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| Coordinates | 2000578.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1,8-dichloro-5-oxa-10-azatricyclo(5.3.1.0~3,8~)undecan-9-one |
|---|---|
| Formula | C9 H11 Cl2 N O2 |
| Calculated formula | C9 H11 Cl2 N O2 |
| SMILES | ClC12C[C@H]3COC[C@H](C3(Cl)C(=O)N1)C2 |
| Title of publication | 1,8-Dichloro-5-oxa-10-azatricyclo[5.3.1.0^3,8^]undecan-9-one: structure of a hydrolysed Diels-Alder addition product |
| Authors of publication | Barlow, M. G.; Pritchard, R. G.; Sibous, L.; Tipping, A. E. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1992 |
| Journal volume | 48 |
| Journal issue | 10 |
| Pages of publication | 1908 - 1909 |
| a | 12.669 ± 0.005 Å |
| b | 8.76 ± 0.002 Å |
| c | 9.475 ± 0.005 Å |
| α | 90° |
| β | 107.38 ± 0.03° |
| γ | 90° |
| Cell volume | 1003.5 ± 0.7 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.044 |
| Goodness-of-fit parameter for significantly intense reflections | 1.95 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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