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Information card for entry 2022211
Preview
| Coordinates | 2022211.cif |
|---|---|
| Structure factors | 2022211.hkl |
| Original IUCr paper | HTML |
| Common name | 2-(2-Nitrobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline |
|---|---|
| Chemical name | 2-(2'-Nitrobenzenesulfonyl)-1,3,4-trihydroisoquinoline |
| Formula | C15 H14 N2 O4 S |
| Calculated formula | C15 H14 N2 O4 S |
| SMILES | S(=O)(=O)(N1Cc2ccccc2CC1)c1c(N(=O)=O)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 | 10.048 ± 0.002 Å |
| b | 13.802 ± 0.003 Å |
| c | 10.543 ± 0.002 Å |
| α | 90° |
| β | 90.487 ± 0.01° |
| γ | 90° |
| Cell volume | 1462.1 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
2022211.cif 2022211.hkl |
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public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.