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Information card for entry 2206838
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| Coordinates | 2206838.cif |
|---|---|
| Structure factors | 2206838.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Z)-2-(3-Nitrobenzylidene)-1-azabicyclo[2.2.2]octan-3-one |
|---|---|
| Formula | C14 H14 N2 O3 |
| Calculated formula | C14 H14 N2 O3 |
| SMILES | N12C(=C/c3cccc(N(=O)=O)c3)\C(=O)C(CC1)CC2 |
| Title of publication | (<i>Z</i>)-2-(3-Nitrobenzylidene)-1-azabicyclo[2.2.2]octan-3-one |
| Authors of publication | Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 10 |
| Pages of publication | o3254 - o3256 |
| a | 5.8095 ± 0.0001 Å |
| b | 24.292 ± 0.0004 Å |
| c | 8.5473 ± 0.0002 Å |
| α | 90° |
| β | 99.2211 ± 0.0008° |
| γ | 90° |
| Cell volume | 1190.64 ± 0.04 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.0483 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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