Information card for entry 1568310

Structure parameters

• Chemical name: 1
• Formula: C56 H64 O4
• Calculated formula: C56 H64 O4
• Title of publication: Ni-catalyzed arylation of alkynes with organoboronic acids and aldehydes to access stereodefined allylic alcohols.
• Authors of publication: Tao, Si-Chen; Meng, Fan-Cheng; Wang, Tie; Zheng, Yan-Long
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2040 - 2045
• a: 17.9673 ± 0.0007 Å
• b: 15.1856 ± 0.0005 Å
• c: 18.5806 ± 0.0008 Å
• α: 90°
• β: 103.304 ± 0.004°
• γ: 90°
• Cell volume: 4933.6 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2689
• Weighted residual factors for all reflections included in the refinement: 0.3144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No