Information card for entry 2022210

Structure parameters

• 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 ų
• 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