Information card for entry 7156515

Structure parameters

• Formula: C22 H16 O3 S
• Calculated formula: C22 H16 O3 S
• Title of publication: A radical cyclization cascade of 2-alkynylbenzonitriles with sodium arylsulfinates.
• Authors of publication: Zhou, Bang; Chen, Wenqi; Yang, Yuzhong; Yang, Yuan; Deng, Guobo; Liang, Yun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 42
• Pages of publication: 7959 - 7963
• a: 9.1358 ± 0.0003 Å
• b: 18.8753 ± 0.0007 Å
• c: 20.9542 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3613.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No