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Information card for entry 2022754
Preview
| Coordinates | 2022754.cif |
|---|---|
| Structure factors | 2022754.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(Benzo[<i>d</i>]thiazol-2-yl)-6-methyl-2<i>H</i>-chromen-2-one |
|---|---|
| Formula | C17 H11 N O2 S |
| Calculated formula | C17 H11 N O2 S |
| SMILES | o1c(=O)c(cc2cc(ccc12)C)c1sc2c(n1)cccc2 |
| Title of publication | Crystal structure of 3-(benzo[<i>d</i>]thia-zol-2-yl)-6-methyl-2<i>H</i>-chromen-2-one. |
| Authors of publication | Abdallah, Amira E. M.; Elgemeie, Galal H.; Jones, Peter G. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 5 |
| Pages of publication | 504 - 507 |
| a | 7.1592 ± 0.0002 Å |
| b | 9.0048 ± 0.0002 Å |
| c | 10.8678 ± 0.0003 Å |
| α | 82.779 ± 0.002° |
| β | 76.016 ± 0.002° |
| γ | 75.078 ± 0.002° |
| Cell volume | 655.42 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 ± 0.1 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 all reflections | 0.0357 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.1017 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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 |
|---|---|---|---|
| 284371 (current) | 2023-06-06 | cif/ Updating files of 2022754 Original log message: Adding full bibliography for 2022754.cif. |
2022754.cif 2022754.hkl |
| 282845 | 2023-04-26 | cif/ hkl/ Adding structures of 2022754 via cif-deposit CGI script. |
2022754.cif 2022754.hkl |
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Users of the data should acknowledge the original authors of the
structural data.