Information card for entry 7157875

Structure parameters

• Formula: C19 H23 N O3 S
• Calculated formula: C19 H23 N O3 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N(Cc1ccccc1)C(=C\C)/OCC
• Title of publication: Metal-free hydroalkoxylation of ynesulfonamides with esters.
• Authors of publication: Gao, Erhui; Peng, Cheng; Zhang, Jingyi; Wang, Xiao-Na; Chang, Junbiao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 2182 - 2185
• a: 10.6472 ± 0.0002 Å
• b: 32.4978 ± 0.0006 Å
• c: 11.2031 ± 0.0002 Å
• α: 90°
• β: 100.67 ± 0.002°
• γ: 90°
• Cell volume: 3809.37 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0629
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No