Information card for entry 2022824

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>-{2-[2-(Benzo[<i>b</i>]thiophen-2-yl)ethenyl]-5-fluorophenyl}-<i>N</i>-(but-2-yn-1-yl)benzenesulfonamide
• Formula: C26 H20 F N O2 S2
• Calculated formula: C26 H20 F N O2 S2
• SMILES: c12ccccc1cc(/C=C/c1ccc(cc1N(CC#CC)S(=O)(=O)c1ccccc1)F)s2
• Title of publication: Crystal-structure determination and Hirshfeld surface analysis of two new thiophene derivatives: (E)-N-{2-[2-(benzo[b]thiophen-2-yl)ethenyl]-5-fluorophenyl}benzenesulfonamide and (E)-N-{2-[2-(benzo[b]thiophen-2-yl)ethenyl]-5-fluorophenyl}-N-(but-2-yn-1-yl)benzenesulfonamide
• Authors of publication: Madhan, S.; NizamMohideen, M.; Pavunkumar, Vinayagam; MohanaKrishnan, Arasambattu K.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 8
• a: 9.3517 ± 0.0003 Å
• b: 31.7075 ± 0.0011 Å
• c: 8.6063 ± 0.0003 Å
• α: 90°
• β: 115.179 ± 0.002°
• γ: 90°
• Cell volume: 2309.45 ± 0.14 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1353
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.2324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes