Information card for entry 2312085

Structure parameters

• Chemical name: 1-[(2-Nitrophenyl)sulfonyl]pyrrolidine
• Formula: C10 H12 N2 O4 S
• Calculated formula: C10 H12 N2 O4 S
• 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: 8.6173 ± 0.0005 Å
• b: 14.6662 ± 0.0009 Å
• c: 9.4885 ± 0.0006 Å
• α: 90°
• β: 108.075 ± 0.003°
• γ: 90°
• Cell volume: 1140.01 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes