Information card for entry 7126265

Structure parameters

• Formula: C28 H23 N O3 S
• Calculated formula: C28 H23 N O3 S
• SMILES: S(=O)(=O)(n1c(C(O)(c2ccccc2)c2ccccc2)cc2ccccc12)c1ccc(cc1)C
• Title of publication: Copper-catalyzed tandem cis-carbometallation/cyclization of imine-ynamides with arylboronic acids.
• Authors of publication: Wang, Hao-Ran; Huang, En-He; Luo, Chen; Luo, Wen-Feng; Xu, Yin; Qian, Peng-Cheng; Zhou, Jin-Mei; Ye, Long-Wu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 35
• Pages of publication: 4832 - 4835
• a: 12.7799 ± 0.0001 Å
• b: 10.1536 ± 0.0001 Å
• c: 18.2019 ± 0.0002 Å
• α: 90°
• β: 108.934 ± 0.001°
• γ: 90°
• Cell volume: 2234.12 ± 0.04 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 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: 0.0447
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No