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Information card for entry 2023032
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| Coordinates | 2023032.cif |
|---|---|
| Structure factors | 2023032.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(Benzo[<i>d</i>]thiazol-2-yl)-1,2-dimethyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
|---|---|
| Formula | C12 H11 N3 O S |
| Calculated formula | C12 H11 N3 O S |
| SMILES | s1c(nc2ccccc12)C1C(=O)N(N(C=1)C)C |
| Title of publication | Crystal structure of 4-(benzo[<i>d</i>]thia-zol-2-yl)-1,2-dimethyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one. |
| Authors of publication | Elboshi, Heba A.; Azzam, Rasha A.; Elgemeie, Galal H.; Jones, Peter G. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 3 |
| Pages of publication | 289 - 291 |
| a | 8.78308 ± 0.00012 Å |
| b | 11.66215 ± 0.00016 Å |
| c | 11.00169 ± 0.00015 Å |
| α | 90° |
| β | 97.946 ± 0.0012° |
| γ | 90° |
| Cell volume | 1116.08 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 0.3 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 | 0.0307 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291119 (current) | 2024-04-06 | cif/ Updating files of 2023032 Original log message: Adding full bibliography for 2023032.cif. |
2023032.cif 2023032.hkl |
| 289860 | 2024-02-17 | cif/ hkl/ Adding structures of 2023032 via cif-deposit CGI script. |
2023032.cif 2023032.hkl |
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Users of the data should acknowledge the original authors of the
structural data.