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Information card for entry 2244059
Preview
| Coordinates | 2244059.cif |
|---|---|
| Structure factors | 2244059.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-[1-(Benzenesulfonyl)-1<i>H</i>-indol-3-yl]-2,1,3-benzoselenadiazole |
|---|---|
| Formula | C20 H13 N3 O2 S Se |
| Calculated formula | C20 H13 N3 O2 S Se |
| SMILES | [se]1nc2cc(ccc2n1)c1cn(S(=O)(=O)c2ccccc2)c2c1cccc2 |
| Title of publication | Structural study of bioisosteric derivatives of 5-(1<i>H</i>-indol-3-yl)-benzotriazole and their ability to form chalcogen bonds |
| Authors of publication | Mirgaux, Manon; Scaillet, Tanguy; Kozlova, Arina; Tumanov, Nikolay; Frederick, Raphaël; Bodart, Laurie; Wouters, Johan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 4 |
| a | 7.776 ± 0.0003 Å |
| b | 9.9573 ± 0.0004 Å |
| c | 11.4124 ± 0.0006 Å |
| α | 90.97 ± 0.004° |
| β | 92.771 ± 0.004° |
| γ | 94.283 ± 0.003° |
| Cell volume | 879.95 ± 0.07 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.1014 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273915 (current) | 2022-03-23 | cif/ hkl/ Adding structures of 2244059, 2244060, 2244061 via cif-deposit CGI script. |
2244059.cif 2244059.hkl |
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Users of the data should acknowledge the original authors of the
structural data.