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Information card for entry 2012767
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| Coordinates | 2012767.cif |
|---|---|
| Structure factors | 2012767.hkl |
| Original IUCr paper | HTML |
| Common name | benzoylacetone S-methylisothiosemicarbazone |
|---|---|
| Chemical name | 1-(1-Benzoylpropen2-yl)-3-methylisothiosemicarbazide |
| Formula | C12 H15 N3 O S |
| Calculated formula | C12 H15 N3 O S |
| SMILES | S(C(N)=NN\C(=C/C(=O)c1ccccc1)C)C |
| Title of publication | 1-(1-Benzoylpropen-2-yl)-3-methylisothiosemicarbazide |
| Authors of publication | Forni, Alessandra; Gradinaru, Julieta |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 6 |
| Pages of publication | o342 - o344 |
| a | 8.932 ± 0.001 Å |
| b | 5.324 ± 0.001 Å |
| c | 26.316 ± 0.002 Å |
| α | 90° |
| β | 92.8 ± 0.01° |
| γ | 90° |
| Cell volume | 1249.9 ± 0.3 Å3 |
| Cell temperature | 288 ± 2 K |
| Ambient diffraction temperature | 288 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.085 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.14 |
| Weighted residual factors for all reflections included in the refinement | 0.151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.881 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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