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Information card for entry 2022212
Preview
Coordinates | 2022212.cif |
---|---|
Structure factors | 2022212.hkl |
Original IUCr paper | HTML |
Common name | 2-(2-Aminobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline |
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Chemical name | 2-(2'-Aminobenzenesulfonyl)-1,3,4-trihydroisoquinoline |
Formula | C15 H16 N2 O2 S |
Calculated formula | C15 H16 N2 O2 S |
SMILES | S(=O)(=O)(N1Cc2c(CC1)cccc2)c1c(N)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 | 10.3376 ± 0.0005 Å |
b | 12.6151 ± 0.0005 Å |
c | 10.885 ± 0.0005 Å |
α | 90° |
β | 96.59 ± 0.002° |
γ | 90° |
Cell volume | 1410.13 ± 0.11 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 | 0.0462 |
Residual factor for significantly intense reflections | 0.035 |
Weighted residual factors for significantly intense reflections | 0.0947 |
Weighted residual factors for all reflections included in the refinement | 0.1029 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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