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Information card for entry 2005561
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| Coordinates | Coordinates are not available: file is not found. |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 3-[N-(1,2,3,4-tetrahydroquinolinyl)]prop-2-enal |
|---|---|
| Formula | C12 H13 N O |
| Calculated formula | C12 H13 N O |
| SMILES | O=C/C=C/N1CCCc2ccccc12 |
| Title of publication | Two C-Unsubstituted Enaminals |
| Authors of publication | Blake, A. J.; McNab, H.; Monahan, L. C.; Parsons, S.; Stevenson, E. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 11 |
| Pages of publication | 2814 - 2818 |
| a | 8.3438 ± 0.0008 Å |
| b | 14.8912 ± 0.0015 Å |
| c | 15.5405 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1930.9 ± 0.3 Å3 |
| Cell temperature | 150 ± 0.2 K |
| Ambient diffraction temperature | 150 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0584 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for all reflections | 0.1229 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Goodness-of-fit parameter for all reflections | 1.034 |
| Goodness-of-fit parameter for significantly intense reflections | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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