Information card for entry 2312087

Structure parameters

• Chemical name: 1-[(2-Nitrophenyl)sulfonyl]-2,3-dihydro-1<i>H</i>-indole
• Formula: C14 H12 N2 O4 S
• Calculated formula: C14 H12 N2 O4 S
• SMILES: S(=O)(=O)(N1CCc2c1cccc2)c1c(N(=O)=O)cccc1
• Title of publication: N-Cycloamino substituent effects on the packing architecture of ortho-sulfanilamide molecular crystals and their in silico carbonic anhydrase II and IX inhibitory activities.
• Authors of publication: Kolade, Sherif O.; Izunobi, Josephat U.; Gordon, Allen T.; Hosten, Eric C.; Olasupo, Idris A.; Ogunlaja, Adeniyi S.; Asekun, Olayinka T.; Familoni, Oluwole B.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2022
• Journal volume: 78
• Journal issue: Pt 12
• Pages of publication: 730 - 742
• a: 7.4701 ± 0.0005 Å
• b: 23.6743 ± 0.0012 Å
• c: 7.8614 ± 0.0005 Å
• α: 90°
• β: 94.989 ± 0.003°
• γ: 90°
• Cell volume: 1385.02 ± 0.15 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: 0.0501
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes