Information card for entry 2022211

Structure parameters

• 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 ų
• 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