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Information card for entry 2010447
Preview
| Coordinates | 2010447.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C11 H17 N3 O4 S |
|---|---|
| Calculated formula | C11 H17 N3 O4 S |
| SMILES | COc1cc(/C=N/NC(=S)N)cc(c1OC)OC.O |
| Title of publication | 3,4,5-Trimethoxybenzaldehyde Thiosemicarbazone Monohydrate |
| Authors of publication | Kokila, M.K.; Puttaraja; Kulkarni, M.V.; Thampi, S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 2 |
| Pages of publication | 330 - 333 |
| a | 7.428 ± 0.001 Å |
| b | 9.652 ± 0.001 Å |
| c | 11.102 ± 0.002 Å |
| α | 73.29 ± 0.02° |
| β | 70.89 ± 0.02° |
| γ | 70.49 ± 0.02° |
| Cell volume | 694.6 ± 0.2 Å3 |
| Cell temperature | 300 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.039 |
| Goodness-of-fit parameter for significantly intense reflections | 1.92 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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.