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Information card for entry 2200180
Preview
| Coordinates | 2200180.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 5-(1,3-Benzothiazol-2-yliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione |
|---|---|
| Formula | C14 H12 N2 O4 S |
| Calculated formula | C14 H12 N2 O4 S |
| SMILES | O1C(C)(C)OC(=O)C(C1=O)=CNc1sc2c(n1)cccc2 |
| Title of publication | 5-(1,3-Benzothiazol-2-yliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione |
| Authors of publication | Cannon, Debbie; Quesada, Antonio; Quiroga, Jairo; Insuasty, Braulio; Abonia, Rodrigo; Hernández, Pedro; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Low, John Nicolson |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 2 |
| Pages of publication | o180 - o181 |
| a | 6.3459 ± 0.0013 Å |
| b | 19.235 ± 0.004 Å |
| c | 11.144 ± 0.002 Å |
| α | 90° |
| β | 103.07 ± 0.03° |
| γ | 90° |
| Cell volume | 1325 ± 0.5 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0671 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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