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Information card for entry 2005575
Preview
| Coordinates | 2005575.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C12 H18 N2 S2 |
|---|---|
| Calculated formula | C12 H18 N2 S2 |
| SMILES | S1C2(SCCC1)CCN1CCC[C@H]([C@@H]21)C#N.S1C2(SCCC1)CCN1CCC[C@@H]([C@H]21)C#N |
| Title of publication | (8<i>R</i>,8a<i>S</i>)-Indolizidine-1-spiro-2'-(1',3'-dithiane)-8-carbonitrile |
| Authors of publication | Fleming, F. F.; Hussain, Z.; Mullaney, M.; Norman, R. E.; Chang, S.-C. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 11 |
| Pages of publication | 2849 - 2851 |
| a | 10.513 ± 0.003 Å |
| b | 11.182 ± 0.002 Å |
| c | 11.206 ± 0.002 Å |
| α | 90° |
| β | 97.18 ± 0.02° |
| γ | 90° |
| Cell volume | 1307 ± 0.5 Å3 |
| Cell temperature | 294.2 K |
| Ambient diffraction temperature | 294 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Goodness-of-fit parameter for significantly intense reflections | 1.92 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.