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Information card for entry 2003297
Preview
| Coordinates | 2003297.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1-Methoxy-5,5,6,6-tetracyanobicyclo[2.2.2]oct-3-ene |
|---|---|
| Formula | C13 H10 N4 O |
| Calculated formula | C13 H10 N4 O |
| SMILES | [C@]12(C=C[C@@H](C(C1(C#N)C#N)(C#N)C#N)CC2)OC |
| Title of publication | Diels–Alder Products of the Alkaloid ({-})-Thebaine with α-Chloroacrylnitrile and 1-Methoxy-1,3-cyclohexadiene with Tetracyanoethene |
| Authors of publication | Schollmeyer, D.; Keilhofer, D.; Pindur, U. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 3 |
| Pages of publication | 502 - 505 |
| a | 7.5252 ± 0.0005 Å |
| b | 9.398 ± 0.001 Å |
| c | 17.29 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1222.78 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0535 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for all reflections | 0.1421 |
| Weighted residual factors for significantly intense reflections | 0.1407 |
| Goodness-of-fit parameter for all reflections | 1.027 |
| Goodness-of-fit parameter for significantly intense reflections | 1.031 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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