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Information card for entry 2104168
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| Coordinates | 2104168.cif |
|---|---|
| Structure factors | 2104168.hkl |
| Original IUCr paper | HTML |
| Formula | C18 H12 N2 O4 |
|---|---|
| Calculated formula | C18 H12 N2 O4 |
| SMILES | N#C[C@H]([C@@H](OC(=O)c1ccccc1)C#N)OC(=O)c1ccccc1 |
| Title of publication | Role of the <i>gauche</i> effect and local 1,3-dipole–dipole interactions in stabilizing an unusual conformation of tartarodinitriles |
| Authors of publication | Rychlewska, Urszula; Waścinska, Natalia; Warżajtis, Beata; Gawroński, Jacek |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2008 |
| Journal volume | 64 |
| Journal issue | 4 |
| Pages of publication | 497 - 503 |
| a | 5.784 ± 0.0014 Å |
| b | 7.3241 ± 0.0018 Å |
| c | 10.229 ± 0.003 Å |
| α | 106.26 ± 0.02° |
| β | 105.3 ± 0.02° |
| γ | 96.55 ± 0.02° |
| Cell volume | 392.9 ± 0.19 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0931 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.865 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.