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Information card for entry 2244060
Preview
| Coordinates | 2244060.cif |
|---|---|
| Structure factors | 2244060.hkl |
| Original paper (by DOI) | HTML |
| Common name | 5-(1<i>H</i>-Indol-3-yl)-2,1,3-benzothiadiazole |
|---|---|
| Chemical name | 5-[1-(Benzenesulfonyl)-1<i>H</i>-indol-3-yl]-2,1,3-benzothiadiazole |
| Formula | C14 H9 N3 S |
| Calculated formula | C14 H9 N3 S |
| SMILES | s1nc2cc(c3c4ccccc4[nH]c3)ccc2n1 |
| 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 | 7.5884 ± 0.0001 Å |
| b | 7.106 ± 0.0001 Å |
| c | 43.2464 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2331.98 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0397 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
2244060.cif 2244060.hkl |
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Users of the data should acknowledge the original authors of the
structural data.