Information card for entry 7122450

Structure parameters

• Formula: C32 H25 N O2 S
• Calculated formula: C32 H25 N O2 S
• Title of publication: Metal-free cycloisomerizations of o-alkynylbiaryls.
• Authors of publication: Zhang, Jingyi; Li, Siqi; Qiao, Yan; Peng, Cheng; Wang, Xiao-Na; Chang, Junbiao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 88
• Pages of publication: 12455 - 12458
• a: 10.6386 ± 0.0004 Å
• b: 19.7299 ± 0.0005 Å
• c: 12.606 ± 0.0004 Å
• α: 90°
• β: 104.558 ± 0.003°
• γ: 90°
• Cell volume: 2561.03 ± 0.15 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: 0.0829
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No