Information card for entry 4518899

Structure parameters

• Formula: C29 H25 F N2 O4 S
• Calculated formula: C29 H25 F N2 O4 S
• SMILES: S(=O)(=O)(N1C[C@H]2C(=C([C@@H](N3C(=O)c4c(C3=O)cccc4)CC2)c2ccc(F)cc2)C1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]2C(=C([C@H](N3C(=O)c4c(C3=O)cccc4)CC2)c2ccc(F)cc2)C1)c1ccc(cc1)C
• Title of publication: Cationic Co(I) Catalysts for Regiodivergent Hydroalkenylation of 1,6-Enynes: An Uncommon cis-β-C‒H Activation Leads to Z-Selective Coupling of Acrylates
• Authors of publication: Herbort, James H.; Lalisse, Remy F.; Hadad, Christopher M.; RajanBabu, T. V.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 9605 - 9617
• a: 17.5115 ± 0.0007 Å
• b: 10.169 ± 0.0004 Å
• c: 15.2635 ± 0.0006 Å
• α: 90°
• β: 112.764 ± 0.001°
• γ: 90°
• Cell volume: 2506.32 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No