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Information card for entry 2008916
Preview
| Coordinates | 2008916.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C16 H10 O4 |
|---|---|
| Calculated formula | C16 H10 O4 |
| SMILES | O1C(=O)c2c(cccc2)\C(=C(O)/c2ccccc2)C1=O |
| Title of publication | Tautomérie de la 4-(hydroxyphénylméthylène) isochroman-1,3 dione à l'état solide |
| Authors of publication | Kakou-Yao, R.; Saba, A.; Ebby, N.; Pierrot, M.; Aycard, J. P. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 9 |
| Pages of publication | 1591 - 1593 |
| a | 10.17 ± 0.001 Å |
| b | 12.897 ± 0.001 Å |
| c | 9.801 ± 0.001 Å |
| α | 90° |
| β | 105.358 ± 0.001° |
| γ | 90° |
| Cell volume | 1239.6 ± 0.2 Å3 |
| Cell temperature | 298 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|
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Users of the data should acknowledge the original authors of the
structural data.