Information card for entry 7119129

Structure parameters

• Chemical name: N-benzyl-4-methyl-N-(1-oxo-4-(p-tolyl)-1H-isochromen-3-yl)benzenesulfonamide
• Formula: C30 H25 N O4 S
• Calculated formula: C30 H25 N O4 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N(Cc1ccccc1)c1c(c2c(c(=O)o1)cccc2)c1ccc(cc1)C
• Title of publication: Regioselective synthesis of 3,4-disubstituted isocoumarins through the Pd-catalyzed annulation of 2-iodoaromatic acids with ynamides
• Authors of publication: Hongxu Liu; Yanyan Yang; Jie Wu; Xiao-Na Wang; Junbiao Chang
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6801
• a: 12.2963 ± 0.0004 Å
• b: 13.8393 ± 0.0004 Å
• c: 16.8203 ± 0.0004 Å
• α: 71.704 ± 0.001°
• β: 82.18 ± 0.001°
• γ: 66.12 ± 0.001°
• Cell volume: 2484.87 ± 0.13 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No