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Information card for entry 2004970
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| Coordinates | 2004970.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C12 H14 N2 O4 |
|---|---|
| Calculated formula | C12 H14 N2 O4 |
| SMILES | C1CC(O)c2nc3ccc(OC)cc3c(=O)n12.O |
| Title of publication | 7-Methoxyvasicinone Hydrate |
| Authors of publication | Magotra, D. K.; Gupta, V. K.; Rajnikant; Goswami, K. N.; Thappa, R. K.; Agarwal, S. G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 6 |
| Pages of publication | 1491 - 1493 |
| a | 7.63 ± 0.001 Å |
| b | 35.156 ± 0.005 Å |
| c | 8.505 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2281.4 ± 0.5 Å3 |
| Cell temperature | 293 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 significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.149 |
| Goodness-of-fit parameter for significantly intense reflections | 0.703 |
| Diffraction radiation wavelength | 0.71073 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.