Information card for entry 1567157

Structure parameters

• Formula: C60 H50 N2 O8 S2
• Calculated formula: C60 H50 N2 O8 S2
• Title of publication: NickelII-catalyzed asymmetric photoenolization/Mannich reaction of (2-alkylphenyl) ketones
• Authors of publication: Yang, Liangkun; Li, Wang-Yuren; Hou, Liuzhen; Zhan, Tangyu; Cao, Weidi; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 29
• Pages of publication: 8576 - 8582
• a: 9.6145 ± 0.0002 Å
• b: 18.9746 ± 0.0004 Å
• c: 26.9615 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4918.62 ± 0.18 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No