Information card for entry 7133968

Structure parameters

• Formula: C18 H17 N O4 S
• Calculated formula: C18 H17 N O4 S
• Title of publication: Base-promoted cascade 5-<i>exo-dig</i> annulation/carboxylation of <i>o</i>-(1-alkynyl)benzenesulfonamides with CO₂: divergent synthesis of mono- or <i>gem</i>-dicarboxylic esters.
• Authors of publication: Yao, Yang; Bai, Junxue; Cheng, Peidong; Yang, Han; Sun, Jianwei; Sun, Song
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 99
• Pages of publication: 14850 - 14853
• a: 9.907 ± 0.004 Å
• b: 10.099 ± 0.004 Å
• c: 17.406 ± 0.007 Å
• α: 90°
• β: 104.78 ± 0.03°
• γ: 90°
• Cell volume: 1683.9 ± 1.2 ų
• Cell temperature: 128 K
• Ambient diffraction temperature: 128 K
• Number of distinct elements: 5
• 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: 0.1198
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2078
• Weighted residual factors for all reflections included in the refinement: 0.2496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No