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Information card for entry 2022210
Preview
| Coordinates | 2022210.cif |
|---|---|
| Structure factors | 2022210.hkl |
| Original IUCr paper | HTML |
| Chemical name | 10-Iodo-1,2-dihydroisoquinolino[2,1-<i>b</i>][1,2,4]benzothiadiazine 12,12-dioxide |
|---|---|
| Formula | C15 H11 I N2 O2 S |
| Calculated formula | C15 H11 I N2 O2 S |
| SMILES | Ic1cc2S(=O)(=O)N3C(=Nc2cc1)c1c(CC3)cccc1 |
| Title of publication | Synthesis, crystal structure and docking studies of tetracyclic 10-iodo-1,2-dihydroisoquinolino[2,1-<i>b</i>][1,2,4]benzothiadiazine 12,12-dioxide and its precursors |
| Authors of publication | Kolade, Sherif O.; Izunobi, Josephat U.; Hosten, Eric C.; Olasupo, Idris A.; Ogunlaja, Adeniyi S.; Familoni, Oluwole B. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 8 |
| a | 10.9586 ± 0.0006 Å |
| b | 10.2679 ± 0.0006 Å |
| c | 12.9392 ± 0.0008 Å |
| α | 90° |
| β | 93.624 ± 0.003° |
| γ | 90° |
| Cell volume | 1453.03 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0563 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.139 |
| Weighted residual factors for all reflections included in the refinement | 0.1498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254579 (current) | 2020-07-25 | cif/ hkl/ Adding structures of 2022210, 2022211, 2022212 via cif-deposit CGI script. |
2022210.cif 2022210.hkl |
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Users of the data should acknowledge the original authors of the
structural data.